(7S)-N-[(1R)-1-[4-[2-[4-[[(7S)-3-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-7-yl]methyl]phenyl]ethylsulfonyl]phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C55H62F6N6O9S2 — CID 145064792

About (7S)-N-[(1R)-1-[4-[2-[4-[[(7S)-3-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-7-yl]methyl]phenyl]ethylsulfonyl]phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[(1R)-1-[4-[2-[4-[[(7S)-3-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-7-yl]methyl]phenyl]ethylsulfonyl]phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 145064792) has the molecular formula C55H62F6N6O9S2 and a molecular weight of 1129.26 g/mol. Its IUPAC name is (7S)-N-[(1R)-1-[4-[2-[4-[[(7S)-3-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-7-yl]methyl]phenyl]ethylsulfonyl]phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-[(1R)-1-[4-[2-[4-[[(7S)-3-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-7-yl]methyl]phenyl]ethylsulfonyl]phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• PubChem CID: 145064792
• Molecular Formula: C55H62F6N6O9S2
• Molecular Weight: 1129.26 g/mol
• Exact Mass: 1128.39
• IUPAC Name: (7S)-N-[(1R)-1-[4-[2-[4-[[(7S)-3-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-7-yl]methyl]phenyl]ethylsulfonyl]phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC(F)(F)F)[C@H]3Cc2ccc(CCS(=O)(=O)c3ccc([C@H](CO)NC(=O)c4cnc5c(c4)CN(C[C@H]4CC[C@@H](C(F)(F)F)CO4)[C@H]5C(C)C)cc3)cc2)cc1
• InChI: InChI=1S/C55H62F6N6O9S2/c1-4-77(72,73)44-15-9-36(10-16-44)46(29-68)64-52(70)38-22-40-27-67(32-54(56,57)58)48(49(40)62-24-38)21-35-7-5-34(6-8-35)19-20-78(74,75)45-17-11-37(12-18-45)47(30-69)65-53(71)39-23-41-26-66(51(33(2)3)50(41)63-25-39)28-43-14-13-42(31-76-43)55(59,60)61/h5-12,15-18,22-25,33,42-43,46-48,51,68-69H,4,13-14,19-21,26-32H2,1-3H3,(H,64,70)(H,65,71)/t42-,43-,46+,47+,48+,51+/m1/s1
• InChIKey: SDRZCTCQNVFEEV-AWBNTJMESA-N
• XLogP: 7.75
• TPSA: 208.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.26
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(1R)-1-[4-[2-[4-[[(7S)-3-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-7-yl]methyl]phenyl]ethylsulfonyl]phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The IUPAC name of (7S)-N-[(1R)-1-[4-[2-[4-[[(7S)-3-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-7-yl]methyl]phenyl]ethylsulfonyl]phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 145064792) is (7S)-N-[(1R)-1-[4-[2-[4-[[(7S)-3-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-7-yl]methyl]phenyl]ethylsulfonyl]phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

What is the SMILES notation for (7S)-N-[(1R)-1-[4-[2-[4-[[(7S)-3-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-7-yl]methyl]phenyl]ethylsulfonyl]phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The canonical SMILES for (7S)-N-[(1R)-1-[4-[2-[4-[[(7S)-3-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-7-yl]methyl]phenyl]ethylsulfonyl]phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc3c(c2)CN(CC(F)(F)F)[C@H]3Cc2ccc(CCS(=O)(=O)c3ccc([C@H](CO)NC(=O)c4cnc5c(c4)CN(C[C@H]4CC[C@@H](C(F)(F)F)CO4)[C@H]5C(C)C)cc3)cc2)cc1.

What is the InChIKey of (7S)-N-[(1R)-1-[4-[2-[4-[[(7S)-3-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-7-yl]methyl]phenyl]ethylsulfonyl]phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The InChIKey is SDRZCTCQNVFEEV-AWBNTJMESA-N. The full InChI is InChI=1S/C55H62F6N6O9S2/c1-4-77(72,73)44-15-9-36(10-16-44)46(29-68)64-52(70)38-22-40-27-67(32-54(56,57)58)48(49(40)62-24-38)21-35-7-5-34(6-8-35)19-20-78(74,75)45-17-11-37(12-18-45)47(30-69)65-53(71)39-23-41-26-66(51(33(2)3)50(41)63-25-39)28-43-14-13-42(31-76-43)55(59,60)61/h5-12,15-18,22-25,33,42-43,46-48,51,68-69H,4,13-14,19-21,26-32H2,1-3H3,(H,64,70)(H,65,71)/t42-,43-,46+,47+,48+,51+/m1/s1.

What are the key properties of (7S)-N-[(1R)-1-[4-[2-[4-[[(7S)-3-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-7-yl]methyl]phenyl]ethylsulfonyl]phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

(7S)-N-[(1R)-1-[4-[2-[4-[[(7S)-3-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-7-yl]methyl]phenyl]ethylsulfonyl]phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 1129.26 g/mol, XLogP of 7.75, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-[(1R)-1-[4-[2-[4-[[(7S)-3-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-7-yl]methyl]phenyl]ethylsulfonyl]phenyl]-2-hydroxyethyl]-7-propan-2-yl-6-[[(2R,5R)-5-(trifluoromethyl)oxan-2-yl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 145064792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).