(7S)-N-[(2Z)-2-(methylamino)penta-2,4-dienyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C25H29F3N4O — CID 129034083

About (7S)-N-[(2Z)-2-(methylamino)penta-2,4-dienyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[(2Z)-2-(methylamino)penta-2,4-dienyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 129034083) has the molecular formula C25H29F3N4O and a molecular weight of 458.53 g/mol. Its IUPAC name is (7S)-N-[(2Z)-2-(methylamino)penta-2,4-dienyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-[(2Z)-2-(methylamino)penta-2,4-dienyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• PubChem CID: 129034083
• Molecular Formula: C25H29F3N4O
• Molecular Weight: 458.53 g/mol
• Exact Mass: 458.23
• IUPAC Name: (7S)-N-[(2Z)-2-(methylamino)penta-2,4-dienyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• SMILES: C=C/C=C(/CNC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C)NC
• InChI: InChI=1S/C25H29F3N4O/c1-5-6-21(29-4)13-31-24(33)18-11-19-15-32(23(16(2)3)22(19)30-12-18)14-17-7-9-20(10-8-17)25(26,27)28/h5-12,16,23,29H,1,13-15H2,2-4H3,(H,31,33)/b21-6-/t23-/m0/s1
• InChIKey: FESUEURCKZQBSD-WUNMSWEBSA-N
• XLogP: 4.83
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.53
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7S)-N-[(2Z)-2-(methylamino)penta-2,4-dienyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 129034083) is (7S)-N-[(2Z)-2-(methylamino)penta-2,4-dienyl]-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-[(2Z)-2-(methylamino)penta-2,4-dienyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The canonical SMILES for (7S)-N-[(2Z)-2-(methylamino)penta-2,4-dienyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is C=C/C=C(/CNC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C)NC.

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

The InChIKey is FESUEURCKZQBSD-WUNMSWEBSA-N. The full InChI is InChI=1S/C25H29F3N4O/c1-5-6-21(29-4)13-31-24(33)18-11-19-15-32(23(16(2)3)22(19)30-12-18)14-17-7-9-20(10-8-17)25(26,27)28/h5-12,16,23,29H,1,13-15H2,2-4H3,(H,31,33)/b21-6-/t23-/m0/s1.

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

(7S)-N-[(2Z)-2-(methylamino)penta-2,4-dienyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 458.53 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-[(2Z)-2-(methylamino)penta-2,4-dienyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 129034083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).