N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclopentylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide

C34H29F2N7O — CID 176699666

About N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclopentylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide

N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclopentylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide (PubChem CID 176699666) has the molecular formula C34H29F2N7O and a molecular weight of 589.65 g/mol. Its IUPAC name is N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclopentylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclopentylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide
• PubChem CID: 176699666
• Molecular Formula: C34H29F2N7O
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.24
• IUPAC Name: N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclopentylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide
• SMILES: Nc1ncccc1-c1nc2ccc(C#CC3CCCC3)nc2n1-c1ccc2c(c1)CC[C@@H]2NC(=O)c1ccc(C(F)F)nc1
• InChI: InChI=1S/C34H29F2N7O/c35-30(36)28-15-9-22(19-39-28)34(44)42-27-14-8-21-18-24(12-13-25(21)27)43-32(26-6-3-17-38-31(26)37)41-29-16-11-23(40-33(29)43)10-7-20-4-1-2-5-20/h3,6,9,11-13,15-20,27,30H,1-2,4-5,8,14H2,(H2,37,38)(H,42,44)/t27-/m0/s1
• InChIKey: RDVGVZPQSSQRAX-MHZLTWQESA-N
• XLogP: 6.36
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclopentylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclopentylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide (CID 176699666) is N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclopentylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclopentylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclopentylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide is Nc1ncccc1-c1nc2ccc(C#CC3CCCC3)nc2n1-c1ccc2c(c1)CC[C@@H]2NC(=O)c1ccc(C(F)F)nc1.

What is the InChIKey of N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclopentylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide?

The InChIKey is RDVGVZPQSSQRAX-MHZLTWQESA-N. The full InChI is InChI=1S/C34H29F2N7O/c35-30(36)28-15-9-22(19-39-28)34(44)42-27-14-8-21-18-24(12-13-25(21)27)43-32(26-6-3-17-38-31(26)37)41-29-16-11-23(40-33(29)43)10-7-20-4-1-2-5-20/h3,6,9,11-13,15-20,27,30H,1-2,4-5,8,14H2,(H2,37,38)(H,42,44)/t27-/m0/s1.

What are the key properties of N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclopentylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide?

N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclopentylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide has a molecular weight of 589.65 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclopentylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 176699666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).