(7S)-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C28H29ClF3N3O2 — CID 118282351

About (7S)-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282351) has the molecular formula C28H29ClF3N3O2 and a molecular weight of 532.01 g/mol. Its IUPAC name is (7S)-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• PubChem CID: 118282351
• Molecular Formula: C28H29ClF3N3O2
• Molecular Weight: 532.01 g/mol
• Exact Mass: 531.19
• IUPAC Name: (7S)-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• SMILES: CC(C)[C@H]1c2ncc(C(=O)N[C@@H](CCO)c3ccc(Cl)cc3)cc2CN1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H29ClF3N3O2/c1-17(2)26-25-21(16-35(26)15-18-3-7-22(8-4-18)28(30,31)32)13-20(14-33-25)27(37)34-24(11-12-36)19-5-9-23(29)10-6-19/h3-10,13-14,17,24,26,36H,11-12,15-16H2,1-2H3,(H,34,37)/t24-,26-/m0/s1
• InChIKey: KHIWWALQMCJZGJ-AHWVRZQESA-N
• XLogP: 6.32
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.01
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The IUPAC name of (7S)-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282351) is (7S)-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

What is the SMILES notation for (7S)-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The canonical SMILES for (7S)-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(C)[C@H]1c2ncc(C(=O)N[C@@H](CCO)c3ccc(Cl)cc3)cc2CN1Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of (7S)-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The InChIKey is KHIWWALQMCJZGJ-AHWVRZQESA-N. The full InChI is InChI=1S/C28H29ClF3N3O2/c1-17(2)26-25-21(16-35(26)15-18-3-7-22(8-4-18)28(30,31)32)13-20(14-33-25)27(37)34-24(11-12-36)19-5-9-23(29)10-6-19/h3-10,13-14,17,24,26,36H,11-12,15-16H2,1-2H3,(H,34,37)/t24-,26-/m0/s1.

What are the key properties of (7S)-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

(7S)-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 532.01 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).