2-[(6-chloropyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;2-[[4-(4,4-difluoropiperidin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]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-morpholin-4-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C152H137ClF14N34O17S2 — CID 160504766

IUPAC2-[(6-chloropyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;2-[[4-(4,4-difluoropiperidin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]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-morpholin-4-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCN(CC)c1c(F)c(F)nc(NCC(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.CS(=O)(=O)N1CCN(c2cc(NCC(=O)N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)ncn2)CC1.CS(=O)(=O)c1nc(F)c(F)c(NCC(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.O=C(CNc1cc(Cl)ncn1)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O.O=C(CNc1nc(F)c(F)c(N2CCC(F)(F)CC2)c1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O.O=C(CNc1nc(F)c(F)c(N2CCOCC2)c1F)CC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C27H23F5N6O2.C27H24F3N5O3.C27H26F3N5O2.C26H28N8O4S.C24H19F3N4O4S.C21H17ClN6O2/c28-19-22(38-12-10-27(31,32)11-13-38)20(29)24(37-23(19)30)33-14-18(39)35-25-26(40)34-17-9-5-4-8-16(17)21(36-25)15-6-2-1-3-7-15;28-21-24(35-10-12-38-13-11-35)22(29)26(34-25(21)30)31-15-17(36)14-20-27(37)33-19-9-5-4-8-18(19)23(32-20)16-6-2-1-3-7-16;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(37,38)34-13-11-33(12-14-34)22-15-21(28-17-29-22)27-16-23(35)31-25-26(36)30-20-10-6-5-9-19(20)24(32-25)18-7-3-2-4-8-18;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;22-16-10-17(25-12-24-16)23-11-18(29)27-20-21(30)26-15-9-5-4-8-14(15)19(28-20)13-6-2-1-3-7-13/h1-9,25H,10-14H2,(H,33,37)(H,34,40)(H,35,39);1-9,20H,10-15H2,(H,31,34)(H,33,37);5-13,20H,3-4,14-15H2,1-2H3,(H,31,34)(H,33,37);2-10,15,17,25H,11-14,16H2,1H3,(H,30,36)(H,31,35)(H,27,28,29);2-10,17H,11-12H2,1H3,(H,28,31)(H,30,33);1-10,12,20H,11H2,(H,26,30)(H,27,29)(H,23,24,25)/t25-;;;25-;;20-/m0..0.0/s1
InChIKeyQSGGKWMHMDXPMJ-RNJNOGFQSA-N
MW3077.55 g/mol
LogP18.73
Rot. Bonds41

About 2-[(6-chloropyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;2-[[4-(4,4-difluoropiperidin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]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-morpholin-4-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

2-[(6-chloropyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;2-[[4-(4,4-difluoropiperidin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]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-morpholin-4-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 160504766) has the molecular formula C152H137ClF14N34O17S2 and a molecular weight of 3077.55 g/mol. Its IUPAC name is 2-[(6-chloropyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;2-[[4-(4,4-difluoropiperidin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]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-morpholin-4-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name2-[(6-chloropyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;2-[[4-(4,4-difluoropiperidin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]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-morpholin-4-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID160504766
Molecular FormulaC152H137ClF14N34O17S2
Molecular Weight3077.55 g/mol
Exact Mass3074.98
IUPAC Name2-[(6-chloropyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;2-[[4-(4,4-difluoropiperidin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]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-morpholin-4-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCN(CC)c1c(F)c(F)nc(NCC(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.CS(=O)(=O)N1CCN(c2cc(NCC(=O)N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)ncn2)CC1.CS(=O)(=O)c1nc(F)c(F)c(NCC(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.O=C(CNc1cc(Cl)ncn1)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O.O=C(CNc1nc(F)c(F)c(N2CCC(F)(F)CC2)c1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O.O=C(CNc1nc(F)c(F)c(N2CCOCC2)c1F)CC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C27H23F5N6O2.C27H24F3N5O3.C27H26F3N5O2.C26H28N8O4S.C24H19F3N4O4S.C21H17ClN6O2/c28-19-22(38-12-10-27(31,32)11-13-38)20(29)24(37-23(19)30)33-14-18(39)35-25-26(40)34-17-9-5-4-8-16(17)21(36-25)15-6-2-1-3-7-15;28-21-24(35-10-12-38-13-11-35)22(29)26(34-25(21)30)31-15-17(36)14-20-27(37)33-19-9-5-4-8-18(19)23(32-20)16-6-2-1-3-7-16;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(37,38)34-13-11-33(12-14-34)22-15-21(28-17-29-22)27-16-23(35)31-25-26(36)30-20-10-6-5-9-19(20)24(32-25)18-7-3-2-4-8-18;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;22-16-10-17(25-12-24-16)23-11-18(29)27-20-21(30)26-15-9-5-4-8-14(15)19(28-20)13-6-2-1-3-7-13/h1-9,25H,10-14H2,(H,33,37)(H,34,40)(H,35,39);1-9,20H,10-15H2,(H,31,34)(H,33,37);5-13,20H,3-4,14-15H2,1-2H3,(H,31,34)(H,33,37);2-10,15,17,25H,11-14,16H2,1H3,(H,30,36)(H,31,35)(H,27,28,29);2-10,17H,11-12H2,1H3,(H,28,31)(H,30,33);1-10,12,20H,11H2,(H,26,30)(H,27,29)(H,23,24,25)/t25-;;;25-;;20-/m0..0.0/s1
InChIKeyQSGGKWMHMDXPMJ-RNJNOGFQSA-N
XLogP18.73
TPSA656.28 Ų
H-Bond Donors15
H-Bond Acceptors41
Rotatable Bonds41
Heavy Atoms220
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003077.55
LogP ≤ 518.73
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze 2-[(6-chloropyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;2-[[4-(4,4-difluoropiperidin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]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-morpholin-4-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloropyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;2-[[4-(4,4-difluoropiperidin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]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-morpholin-4-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 2-[(6-chloropyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;2-[[4-(4,4-difluoropiperidin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]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-morpholin-4-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 160504766) is 2-[(6-chloropyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;2-[[4-(4,4-difluoropiperidin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]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-morpholin-4-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 2-[(6-chloropyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;2-[[4-(4,4-difluoropiperidin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]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-morpholin-4-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 2-[(6-chloropyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;2-[[4-(4,4-difluoropiperidin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]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-morpholin-4-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CCN(CC)c1c(F)c(F)nc(NCC(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.CS(=O)(=O)N1CCN(c2cc(NCC(=O)N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)ncn2)CC1.CS(=O)(=O)c1nc(F)c(F)c(NCC(=O)CC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.O=C(CNc1cc(Cl)ncn1)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O.O=C(CNc1nc(F)c(F)c(N2CCC(F)(F)CC2)c1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O.O=C(CNc1nc(F)c(F)c(N2CCOCC2)c1F)CC1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of 2-[(6-chloropyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;2-[[4-(4,4-difluoropiperidin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]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-morpholin-4-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is QSGGKWMHMDXPMJ-RNJNOGFQSA-N. The full InChI is InChI=1S/C27H23F5N6O2.C27H24F3N5O3.C27H26F3N5O2.C26H28N8O4S.C24H19F3N4O4S.C21H17ClN6O2/c28-19-22(38-12-10-27(31,32)11-13-38)20(29)24(37-23(19)30)33-14-18(39)35-25-26(40)34-17-9-5-4-8-16(17)21(36-25)15-6-2-1-3-7-15;28-21-24(35-10-12-38-13-11-35)22(29)26(34-25(21)30)31-15-17(36)14-20-27(37)33-19-9-5-4-8-18(19)23(32-20)16-6-2-1-3-7-16;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(37,38)34-13-11-33(12-14-34)22-15-21(28-17-29-22)27-16-23(35)31-25-26(36)30-20-10-6-5-9-19(20)24(32-25)18-7-3-2-4-8-18;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;22-16-10-17(25-12-24-16)23-11-18(29)27-20-21(30)26-15-9-5-4-8-14(15)19(28-20)13-6-2-1-3-7-13/h1-9,25H,10-14H2,(H,33,37)(H,34,40)(H,35,39);1-9,20H,10-15H2,(H,31,34)(H,33,37);5-13,20H,3-4,14-15H2,1-2H3,(H,31,34)(H,33,37);2-10,15,17,25H,11-14,16H2,1H3,(H,30,36)(H,31,35)(H,27,28,29);2-10,17H,11-12H2,1H3,(H,28,31)(H,30,33);1-10,12,20H,11H2,(H,26,30)(H,27,29)(H,23,24,25)/t25-;;;25-;;20-/m0..0.0/s1.
What are the key properties of 2-[(6-chloropyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;2-[[4-(4,4-difluoropiperidin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]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-morpholin-4-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
2-[(6-chloropyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;2-[[4-(4,4-difluoropiperidin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]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-morpholin-4-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 3077.55 g/mol, XLogP of 18.73, 41 rotatable bonds, 15 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloropyrimidin-4-yl)amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;3-[3-[[4-(diethylamino)-3,5,6-trifluoro-2-pyridinyl]amino]-2-oxopropyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;2-[[4-(4,4-difluoropiperidin-1-yl)-3,5,6-trifluoro-2-pyridinyl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]acetamide;2-[[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]amino]-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]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-morpholin-4-yl-2-pyridinyl)amino]propyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 160504766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).