3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methane;2-[[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[(6-methylpyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[3,5,6-trifluoro-4-(4-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]amino]acetamide;3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[(3,5,6-trifluoro-4-piperidin-1-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C157H151F13N34O15S2 — CID 163492365

IUPAC3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methane;2-[[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[(6-methylpyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[3,5,6-trifluoro-4-(4-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]amino]acetamide;3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[(3,5,6-trifluoro-4-piperidin-1-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC.C=S(C)(=O)N1CCN(c2cc(NCC(=O)N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)ncn2)CC1.CC1(F)CCN(c2c(F)c(F)nc(NCC(=O)N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)c2F)CC1.CCN(CC)c1c(F)c(F)nc(NCC(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.CS(=O)(=O)c1nc(F)c(F)c(NCC(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.Cc1cc(NCC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)ncn1.O=C(CNc1nc(F)c(F)c(N2CCCCC2)c1F)CC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C28H26F4N6O2.C28H26F3N5O2.C27H26F3N5O2.C27H30N8O3S.C24H19F3N4O4S.C22H20N6O2.CH4/c1-28(32)11-13-38(14-12-28)23-20(29)24(31)37-25(21(23)30)33-15-19(39)35-26-27(40)34-18-10-6-5-9-17(18)22(36-26)16-7-3-2-4-8-16;29-22-25(36-13-7-2-8-14-36)23(30)27(35-26(22)31)32-16-18(37)15-21-28(38)34-20-12-6-5-11-19(20)24(33-21)17-9-3-1-4-10-17;1-3-35(4-2)24-21(28)25(30)34-26(22(24)29)31-15-17(36)14-20-27(37)33-19-13-9-8-12-18(19)23(32-20)16-10-6-5-7-11-16;1-39(2,38)35-14-12-34(13-15-35)23-16-22(29-18-30-23)28-17-24(36)32-26-27(37)31-21-11-7-6-10-20(21)25(33-26)19-8-4-3-5-9-19;1-36(34,35)24-19(26)21(18(25)22(27)31-24)28-12-14(32)11-17-23(33)30-16-10-6-5-9-15(16)20(29-17)13-7-3-2-4-8-13;1-14-11-18(25-13-24-14)23-12-19(29)27-21-22(30)26-17-10-6-5-9-16(17)20(28-21)15-7-3-2-4-8-15;/h2-10,26H,11-15H2,1H3,(H,33,37)(H,34,40)(H,35,39);1,3-6,9-12,21H,2,7-8,13-16H2,(H,32,35)(H,34,38);5-13,20H,3-4,14-15H2,1-2H3,(H,31,34)(H,33,37);3-11,16,18,26H,1,12-15,17H2,2H3,(H,31,37)(H,32,36)(H,28,29,30);2-10,17H,11-12H2,1H3,(H,28,31)(H,30,33);2-11,13,21H,12H2,1H3,(H,26,30)(H,27,29)(H,23,24,25);1H4/t26-;;;26-,39?;;21-;/m0..0.0./s1
InChIKeyCNTMHKWZTPXEJR-PBVOPPBDSA-N
MW3065.27 g/mol
LogP20.56
Rot. Bonds41

About 3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methane;2-[[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[(6-methylpyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[3,5,6-trifluoro-4-(4-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]amino]acetamide;3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[(3,5,6-trifluoro-4-piperidin-1-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methane;2-[[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[(6-methylpyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[3,5,6-trifluoro-4-(4-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]amino]acetamide;3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[(3,5,6-trifluoro-4-piperidin-1-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 163492365) has the molecular formula C157H151F13N34O15S2 and a molecular weight of 3065.27 g/mol. Its IUPAC name is 3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methane;2-[[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[(6-methylpyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[3,5,6-trifluoro-4-(4-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]amino]acetamide;3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[(3,5,6-trifluoro-4-piperidin-1-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methane;2-[[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[(6-methylpyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[3,5,6-trifluoro-4-(4-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]amino]acetamide;3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[(3,5,6-trifluoro-4-piperidin-1-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID163492365
Molecular FormulaC157H151F13N34O15S2
Molecular Weight3065.27 g/mol
Exact Mass3063.13
IUPAC Name3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methane;2-[[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[(6-methylpyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[3,5,6-trifluoro-4-(4-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]amino]acetamide;3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[(3,5,6-trifluoro-4-piperidin-1-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC.C=S(C)(=O)N1CCN(c2cc(NCC(=O)N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)ncn2)CC1.CC1(F)CCN(c2c(F)c(F)nc(NCC(=O)N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)c2F)CC1.CCN(CC)c1c(F)c(F)nc(NCC(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.CS(=O)(=O)c1nc(F)c(F)c(NCC(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.Cc1cc(NCC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)ncn1.O=C(CNc1nc(F)c(F)c(N2CCCCC2)c1F)CC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C28H26F4N6O2.C28H26F3N5O2.C27H26F3N5O2.C27H30N8O3S.C24H19F3N4O4S.C22H20N6O2.CH4/c1-28(32)11-13-38(14-12-28)23-20(29)24(31)37-25(21(23)30)33-15-19(39)35-26-27(40)34-18-10-6-5-9-17(18)22(36-26)16-7-3-2-4-8-16;29-22-25(36-13-7-2-8-14-36)23(30)27(35-26(22)31)32-16-18(37)15-21-28(38)34-20-12-6-5-11-19(20)24(33-21)17-9-3-1-4-10-17;1-3-35(4-2)24-21(28)25(30)34-26(22(24)29)31-15-17(36)14-20-27(37)33-19-13-9-8-12-18(19)23(32-20)16-10-6-5-7-11-16;1-39(2,38)35-14-12-34(13-15-35)23-16-22(29-18-30-23)28-17-24(36)32-26-27(37)31-21-11-7-6-10-20(21)25(33-26)19-8-4-3-5-9-19;1-36(34,35)24-19(26)21(18(25)22(27)31-24)28-12-14(32)11-17-23(33)30-16-10-6-5-9-15(16)20(29-17)13-7-3-2-4-8-13;1-14-11-18(25-13-24-14)23-12-19(29)27-21-22(30)26-17-10-6-5-9-16(17)20(28-21)15-7-3-2-4-8-15;/h2-10,26H,11-15H2,1H3,(H,33,37)(H,34,40)(H,35,39);1,3-6,9-12,21H,2,7-8,13-16H2,(H,32,35)(H,34,38);5-13,20H,3-4,14-15H2,1-2H3,(H,31,34)(H,33,37);3-11,16,18,26H,1,12-15,17H2,2H3,(H,31,37)(H,32,36)(H,28,29,30);2-10,17H,11-12H2,1H3,(H,28,31)(H,30,33);2-11,13,21H,12H2,1H3,(H,26,30)(H,27,29)(H,23,24,25);1H4/t26-;;;26-,39?;;21-;/m0..0.0./s1
InChIKeyCNTMHKWZTPXEJR-PBVOPPBDSA-N
XLogP20.56
TPSA629.98 Ų
H-Bond Donors15
H-Bond Acceptors39
Rotatable Bonds41
Heavy Atoms221
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003065.27
LogP ≤ 520.56
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methane;2-[[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[(6-methylpyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[3,5,6-trifluoro-4-(4-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]amino]acetamide;3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[(3,5,6-trifluoro-4-piperidin-1-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methane;2-[[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[(6-methylpyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[3,5,6-trifluoro-4-(4-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]amino]acetamide;3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[(3,5,6-trifluoro-4-piperidin-1-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methane;2-[[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[(6-methylpyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[3,5,6-trifluoro-4-(4-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]amino]acetamide;3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[(3,5,6-trifluoro-4-piperidin-1-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 163492365) is 3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methane;2-[[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[(6-methylpyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[3,5,6-trifluoro-4-(4-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]amino]acetamide;3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[(3,5,6-trifluoro-4-piperidin-1-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methane;2-[[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[(6-methylpyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[3,5,6-trifluoro-4-(4-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]amino]acetamide;3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[(3,5,6-trifluoro-4-piperidin-1-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methane;2-[[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[(6-methylpyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[3,5,6-trifluoro-4-(4-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]amino]acetamide;3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[(3,5,6-trifluoro-4-piperidin-1-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is C.C=S(C)(=O)N1CCN(c2cc(NCC(=O)N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)ncn2)CC1.CC1(F)CCN(c2c(F)c(F)nc(NCC(=O)N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)c2F)CC1.CCN(CC)c1c(F)c(F)nc(NCC(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.CS(=O)(=O)c1nc(F)c(F)c(NCC(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.Cc1cc(NCC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)ncn1.O=C(CNc1nc(F)c(F)c(N2CCCCC2)c1F)CC1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of 3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methane;2-[[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[(6-methylpyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[3,5,6-trifluoro-4-(4-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]amino]acetamide;3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[(3,5,6-trifluoro-4-piperidin-1-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is CNTMHKWZTPXEJR-PBVOPPBDSA-N. The full InChI is InChI=1S/C28H26F4N6O2.C28H26F3N5O2.C27H26F3N5O2.C27H30N8O3S.C24H19F3N4O4S.C22H20N6O2.CH4/c1-28(32)11-13-38(14-12-28)23-20(29)24(31)37-25(21(23)30)33-15-19(39)35-26-27(40)34-18-10-6-5-9-17(18)22(36-26)16-7-3-2-4-8-16;29-22-25(36-13-7-2-8-14-36)23(30)27(35-26(22)31)32-16-18(37)15-21-28(38)34-20-12-6-5-11-19(20)24(33-21)17-9-3-1-4-10-17;1-3-35(4-2)24-21(28)25(30)34-26(22(24)29)31-15-17(36)14-20-27(37)33-19-13-9-8-12-18(19)23(32-20)16-10-6-5-7-11-16;1-39(2,38)35-14-12-34(13-15-35)23-16-22(29-18-30-23)28-17-24(36)32-26-27(37)31-21-11-7-6-10-20(21)25(33-26)19-8-4-3-5-9-19;1-36(34,35)24-19(26)21(18(25)22(27)31-24)28-12-14(32)11-17-23(33)30-16-10-6-5-9-15(16)20(29-17)13-7-3-2-4-8-13;1-14-11-18(25-13-24-14)23-12-19(29)27-21-22(30)26-17-10-6-5-9-16(17)20(28-21)15-7-3-2-4-8-15;/h2-10,26H,11-15H2,1H3,(H,33,37)(H,34,40)(H,35,39);1,3-6,9-12,21H,2,7-8,13-16H2,(H,32,35)(H,34,38);5-13,20H,3-4,14-15H2,1-2H3,(H,31,34)(H,33,37);3-11,16,18,26H,1,12-15,17H2,2H3,(H,31,37)(H,32,36)(H,28,29,30);2-10,17H,11-12H2,1H3,(H,28,31)(H,30,33);2-11,13,21H,12H2,1H3,(H,26,30)(H,27,29)(H,23,24,25);1H4/t26-;;;26-,39?;;21-;/m0..0.0./s1.
What are the key properties of 3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methane;2-[[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[(6-methylpyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[3,5,6-trifluoro-4-(4-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]amino]acetamide;3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[(3,5,6-trifluoro-4-piperidin-1-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methane;2-[[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[(6-methylpyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[3,5,6-trifluoro-4-(4-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]amino]acetamide;3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[(3,5,6-trifluoro-4-piperidin-1-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 3065.27 g/mol, XLogP of 20.56, 41 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methane;2-[[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[(6-methylpyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[3,5,6-trifluoro-4-(4-fluoro-4-methylpiperidin-1-yl)-2-pyridinyl]amino]acetamide;3-[2-oxo-3-[(2,3,5-trifluoro-6-methylsulfonyl-4-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;3-[2-oxo-3-[(3,5,6-trifluoro-4-piperidin-1-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 163492365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).