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

C33H27F2N7O — CID 177272642

About N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclobutylethynyl)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-cyclobutylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide (PubChem CID 177272642) has the molecular formula C33H27F2N7O and a molecular weight of 575.62 g/mol. Its IUPAC name is N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclobutylethynyl)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-cyclobutylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide
• PubChem CID: 177272642
• Molecular Formula: C33H27F2N7O
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.22
• IUPAC Name: N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclobutylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide
• SMILES: Nc1ncccc1-c1nc2ccc(C#CC3CCC3)nc2n1-c1ccc2c(c1)CC[C@@H]2NC(=O)c1ccc(C(F)F)nc1
• InChI: InChI=1S/C33H27F2N7O/c34-29(35)27-14-8-21(18-38-27)33(43)41-26-13-7-20-17-23(11-12-24(20)26)42-31(25-5-2-16-37-30(25)36)40-28-15-10-22(39-32(28)42)9-6-19-3-1-4-19/h2,5,8,10-12,14-19,26,29H,1,3-4,7,13H2,(H2,36,37)(H,41,43)/t26-/m0/s1
• InChIKey: XHDBHHOMBTWLAN-SANMLTNESA-N
• XLogP: 5.97
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	5.97
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-cyclobutylethynyl)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-cyclobutylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide (CID 177272642) is N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclobutylethynyl)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-cyclobutylethynyl)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-cyclobutylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide is Nc1ncccc1-c1nc2ccc(C#CC3CCC3)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-cyclobutylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide?

The InChIKey is XHDBHHOMBTWLAN-SANMLTNESA-N. The full InChI is InChI=1S/C33H27F2N7O/c34-29(35)27-14-8-21(18-38-27)33(43)41-26-13-7-20-17-23(11-12-24(20)26)42-31(25-5-2-16-37-30(25)36)40-28-15-10-22(39-32(28)42)9-6-19-3-1-4-19/h2,5,8,10-12,14-19,26,29H,1,3-4,7,13H2,(H2,36,37)(H,41,43)/t26-/m0/s1.

What are the key properties of N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-(2-cyclobutylethynyl)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-cyclobutylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide has a molecular weight of 575.62 g/mol, XLogP of 5.97, 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-cyclobutylethynyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-(difluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 177272642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).