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

C29H30F3N3O2 — CID 118282368

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

(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282368) has the molecular formula C29H30F3N3O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is (7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• PubChem CID: 118282368
• Molecular Formula: C29H30F3N3O2
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.23
• IUPAC Name: (7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-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)NC3(CO)Cc4ccccc4C3)cc2CN1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H30F3N3O2/c1-18(2)26-25-23(16-35(26)15-19-7-9-24(10-8-19)29(30,31)32)11-22(14-33-25)27(37)34-28(17-36)12-20-5-3-4-6-21(20)13-28/h3-11,14,18,26,36H,12-13,15-17H2,1-2H3,(H,34,37)/t26-/m0/s1
• InChIKey: UXHBKZABYAGHSO-SANMLTNESA-N
• XLogP: 5.07
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282368) is (7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-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-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The canonical SMILES for (7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-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)NC3(CO)Cc4ccccc4C3)cc2CN1Cc1ccc(C(F)(F)F)cc1.

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

The InChIKey is UXHBKZABYAGHSO-SANMLTNESA-N. The full InChI is InChI=1S/C29H30F3N3O2/c1-18(2)26-25-23(16-35(26)15-19-7-9-24(10-8-19)29(30,31)32)11-22(14-33-25)27(37)34-28(17-36)12-20-5-3-4-6-21(20)13-28/h3-11,14,18,26,36H,12-13,15-17H2,1-2H3,(H,34,37)/t26-/m0/s1.

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

(7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).