2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(4-pyrrolidin-1-ylbutyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

C142H156ClF3N28O11S5 — CID 158035022

IUPAC2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(4-pyrrolidin-1-ylbutyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESC[C@@H](Cc1cccs1)Nc1cc[nH]c(=O)c1C1=Nc2cc3c(cc2C1)C(=O)N(CCCCN1CCCC1)C3.C[C@@H](Cc1cccs1)Nc1cc[nH]c(=O)c1C1=Nc2cc3c(cc2C1)C(=O)N(CCCN1CCCC1)C3=O.C[C@@H](Cc1sccc1C(F)(F)F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.C[C@@H](Cc1sccc1Cl)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.Cc1ccsc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O
InChIInChI=1S/C30H35N5O2S.C29H31N5O3S.C28H29F3N6O2S.C28H32N6O2S.C27H29ClN6O2S/c1-20(15-23-7-6-14-38-23)32-25-8-9-31-29(36)28(25)27-17-21-16-24-22(18-26(21)33-27)19-35(30(24)37)13-5-4-12-34-10-2-3-11-34;1-18(14-20-6-4-13-38-20)31-23-7-8-30-27(35)26(23)25-16-19-15-21-22(17-24(19)32-25)29(37)34(28(21)36)12-5-11-33-9-2-3-10-33;1-16(12-23-19(5-11-40-23)28(29,30)31)33-20-4-6-32-26(38)24(20)25-34-21-13-17-15-37(10-9-36-7-2-3-8-36)27(39)18(17)14-22(21)35-25;1-17-6-12-37-24(17)13-18(2)30-21-5-7-29-27(35)25(21)26-31-22-14-19-16-34(11-10-33-8-3-4-9-33)28(36)20(19)15-23(22)32-26;1-16(12-23-19(28)5-11-37-23)30-20-4-6-29-26(35)24(20)25-31-21-13-17-15-34(10-9-33-7-2-3-8-33)27(36)18(17)14-22(21)32-25/h6-9,14,16,18,20H,2-5,10-13,15,17,19H2,1H3,(H2,31,32,36);4,6-8,13,15,17-18H,2-3,5,9-12,14,16H2,1H3,(H2,30,31,35);4-6,11,13-14,16H,2-3,7-10,12,15H2,1H3,(H,34,35)(H2,32,33,38);5-7,12,14-15,18H,3-4,8-11,13,16H2,1-2H3,(H,31,32)(H2,29,30,35);4-6,11,13-14,16H,2-3,7-10,12,15H2,1H3,(H,31,32)(H2,29,30,35)/t20-;18-;16-;18-;16-/m00000/s1
InChIKeyFHQIPSBOFGSWCR-UCUZENJYSA-N
MW2683.78 g/mol
LogP23.43
Rot. Bonds43

About 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(4-pyrrolidin-1-ylbutyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(4-pyrrolidin-1-ylbutyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 158035022) has the molecular formula C142H156ClF3N28O11S5 and a molecular weight of 2683.78 g/mol. Its IUPAC name is 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(4-pyrrolidin-1-ylbutyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

Compound Name2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(4-pyrrolidin-1-ylbutyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
PubChem CID158035022
Molecular FormulaC142H156ClF3N28O11S5
Molecular Weight2683.78 g/mol
Exact Mass2681.08
IUPAC Name2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(4-pyrrolidin-1-ylbutyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESC[C@@H](Cc1cccs1)Nc1cc[nH]c(=O)c1C1=Nc2cc3c(cc2C1)C(=O)N(CCCCN1CCCC1)C3.C[C@@H](Cc1cccs1)Nc1cc[nH]c(=O)c1C1=Nc2cc3c(cc2C1)C(=O)N(CCCN1CCCC1)C3=O.C[C@@H](Cc1sccc1C(F)(F)F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.C[C@@H](Cc1sccc1Cl)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.Cc1ccsc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O
InChIInChI=1S/C30H35N5O2S.C29H31N5O3S.C28H29F3N6O2S.C28H32N6O2S.C27H29ClN6O2S/c1-20(15-23-7-6-14-38-23)32-25-8-9-31-29(36)28(25)27-17-21-16-24-22(18-26(21)33-27)19-35(30(24)37)13-5-4-12-34-10-2-3-11-34;1-18(14-20-6-4-13-38-20)31-23-7-8-30-27(35)26(23)25-16-19-15-21-22(17-24(19)32-25)29(37)34(28(21)36)12-5-11-33-9-2-3-10-33;1-16(12-23-19(5-11-40-23)28(29,30)31)33-20-4-6-32-26(38)24(20)25-34-21-13-17-15-37(10-9-36-7-2-3-8-36)27(39)18(17)14-22(21)35-25;1-17-6-12-37-24(17)13-18(2)30-21-5-7-29-27(35)25(21)26-31-22-14-19-16-34(11-10-33-8-3-4-9-33)28(36)20(19)15-23(22)32-26;1-16(12-23-19(28)5-11-37-23)30-20-4-6-29-26(35)24(20)25-31-21-13-17-15-34(10-9-33-7-2-3-8-33)27(36)18(17)14-22(21)32-25/h6-9,14,16,18,20H,2-5,10-13,15,17,19H2,1H3,(H2,31,32,36);4,6-8,13,15,17-18H,2-3,5,9-12,14,16H2,1H3,(H2,30,31,35);4-6,11,13-14,16H,2-3,7-10,12,15H2,1H3,(H,34,35)(H2,32,33,38);5-7,12,14-15,18H,3-4,8-11,13,16H2,1-2H3,(H,31,32)(H2,29,30,35);4-6,11,13-14,16H,2-3,7-10,12,15H2,1H3,(H,31,32)(H2,29,30,35)/t20-;18-;16-;18-;16-/m00000/s1
InChIKeyFHQIPSBOFGSWCR-UCUZENJYSA-N
XLogP23.43
TPSA470.03 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds43
Heavy Atoms190
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002683.78
LogP ≤ 523.43
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(4-pyrrolidin-1-ylbutyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(4-pyrrolidin-1-ylbutyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The IUPAC name of 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(4-pyrrolidin-1-ylbutyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 158035022) is 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(4-pyrrolidin-1-ylbutyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.
What is the SMILES notation for 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(4-pyrrolidin-1-ylbutyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The canonical SMILES for 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(4-pyrrolidin-1-ylbutyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is C[C@@H](Cc1cccs1)Nc1cc[nH]c(=O)c1C1=Nc2cc3c(cc2C1)C(=O)N(CCCCN1CCCC1)C3.C[C@@H](Cc1cccs1)Nc1cc[nH]c(=O)c1C1=Nc2cc3c(cc2C1)C(=O)N(CCCN1CCCC1)C3=O.C[C@@H](Cc1sccc1C(F)(F)F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.C[C@@H](Cc1sccc1Cl)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.Cc1ccsc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCCC1)C3=O.
What is the InChIKey of 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(4-pyrrolidin-1-ylbutyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The InChIKey is FHQIPSBOFGSWCR-UCUZENJYSA-N. The full InChI is InChI=1S/C30H35N5O2S.C29H31N5O3S.C28H29F3N6O2S.C28H32N6O2S.C27H29ClN6O2S/c1-20(15-23-7-6-14-38-23)32-25-8-9-31-29(36)28(25)27-17-21-16-24-22(18-26(21)33-27)19-35(30(24)37)13-5-4-12-34-10-2-3-11-34;1-18(14-20-6-4-13-38-20)31-23-7-8-30-27(35)26(23)25-16-19-15-21-22(17-24(19)32-25)29(37)34(28(21)36)12-5-11-33-9-2-3-10-33;1-16(12-23-19(5-11-40-23)28(29,30)31)33-20-4-6-32-26(38)24(20)25-34-21-13-17-15-37(10-9-36-7-2-3-8-36)27(39)18(17)14-22(21)35-25;1-17-6-12-37-24(17)13-18(2)30-21-5-7-29-27(35)25(21)26-31-22-14-19-16-34(11-10-33-8-3-4-9-33)28(36)20(19)15-23(22)32-26;1-16(12-23-19(28)5-11-37-23)30-20-4-6-29-26(35)24(20)25-31-21-13-17-15-34(10-9-33-7-2-3-8-33)27(36)18(17)14-22(21)32-25/h6-9,14,16,18,20H,2-5,10-13,15,17,19H2,1H3,(H2,31,32,36);4,6-8,13,15,17-18H,2-3,5,9-12,14,16H2,1H3,(H2,30,31,35);4-6,11,13-14,16H,2-3,7-10,12,15H2,1H3,(H,34,35)(H2,32,33,38);5-7,12,14-15,18H,3-4,8-11,13,16H2,1-2H3,(H,31,32)(H2,29,30,35);4-6,11,13-14,16H,2-3,7-10,12,15H2,1H3,(H,31,32)(H2,29,30,35)/t20-;18-;16-;18-;16-/m00000/s1.
What are the key properties of 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(4-pyrrolidin-1-ylbutyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(4-pyrrolidin-1-ylbutyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 2683.78 g/mol, XLogP of 23.43, 43 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-1-(3-chlorothiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[4-[[(2S)-1-(3-methylthiophen-2-yl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(4-pyrrolidin-1-ylbutyl)-3,7-dihydropyrrolo[3,4-f]indol-5-one;2-[2-oxo-4-[[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-[2-oxo-4-[[(2S)-1-[3-(trifluoromethyl)thiophen-2-yl]propan-2-yl]amino]-1H-pyridin-3-yl]-6-(2-pyrrolidin-1-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 158035022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).