(7R)-N-[(4-ethylsulfanylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C27H29F3N4OS — CID 144897903

About (7R)-N-[(4-ethylsulfanylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7R)-N-[(4-ethylsulfanylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 144897903) has the molecular formula C27H29F3N4OS and a molecular weight of 514.62 g/mol. Its IUPAC name is (7R)-N-[(4-ethylsulfanylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (7R)-N-[(4-ethylsulfanylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• PubChem CID: 144897903
• Molecular Formula: C27H29F3N4OS
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.20
• IUPAC Name: (7R)-N-[(4-ethylsulfanylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• SMILES: CCSc1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)nc2)[C@@H]3C(C)C)cc1
• InChI: InChI=1S/C27H29F3N4OS/c1-4-36-22-8-5-18(6-9-22)12-33-26(35)20-11-21-16-34(25(17(2)3)24(21)32-14-20)15-19-7-10-23(31-13-19)27(28,29)30/h5-11,13-14,17,25H,4,12,15-16H2,1-3H3,(H,33,35)/t25-/m1/s1
• InChIKey: LDILCCBIHNVBDU-RUZDIDTESA-N
• XLogP: 6.25
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7R)-N-[(4-ethylsulfanylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The IUPAC name of (7R)-N-[(4-ethylsulfanylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 144897903) is (7R)-N-[(4-ethylsulfanylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

What is the SMILES notation for (7R)-N-[(4-ethylsulfanylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The canonical SMILES for (7R)-N-[(4-ethylsulfanylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CCSc1ccc(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)nc2)[C@@H]3C(C)C)cc1.

What is the InChIKey of (7R)-N-[(4-ethylsulfanylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The InChIKey is LDILCCBIHNVBDU-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29F3N4OS/c1-4-36-22-8-5-18(6-9-22)12-33-26(35)20-11-21-16-34(25(17(2)3)24(21)32-14-20)15-19-7-10-23(31-13-19)27(28,29)30/h5-11,13-14,17,25H,4,12,15-16H2,1-3H3,(H,33,35)/t25-/m1/s1.

What are the key properties of (7R)-N-[(4-ethylsulfanylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

(7R)-N-[(4-ethylsulfanylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 514.62 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-[(4-ethylsulfanylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 144897903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).