N-[6-(difluoromethyl)-2-pyridinyl]-2-[1-[2-fluoro-2-[1-(4-nitrophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyridine-6-carboxamide

C35H40F3N7O4 — CID 175548958

About N-[6-(difluoromethyl)-2-pyridinyl]-2-[1-[2-fluoro-2-[1-(4-nitrophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyridine-6-carboxamide

N-[6-(difluoromethyl)-2-pyridinyl]-2-[1-[2-fluoro-2-[1-(4-nitrophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyridine-6-carboxamide (PubChem CID 175548958) has the molecular formula C35H40F3N7O4 and a molecular weight of 679.74 g/mol. Its IUPAC name is N-[6-(difluoromethyl)-2-pyridinyl]-2-[1-[2-fluoro-2-[1-(4-nitrophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-[6-(difluoromethyl)-2-pyridinyl]-2-[1-[2-fluoro-2-[1-(4-nitrophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyridine-6-carboxamide
• PubChem CID: 175548958
• Molecular Formula: C35H40F3N7O4
• Molecular Weight: 679.74 g/mol
• Exact Mass: 679.31
• IUPAC Name: N-[6-(difluoromethyl)-2-pyridinyl]-2-[1-[2-fluoro-2-[1-(4-nitrophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyridine-6-carboxamide
• SMILES: CC(C)Oc1cc2nc(C3CCN(CC(F)C4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cn2cc1C(=O)Nc1cccc(C(F)F)n1
• InChI: InChI=1S/C35H40F3N7O4/c1-22(2)49-31-18-33-40-30(21-44(33)19-27(31)35(46)41-32-5-3-4-29(39-32)34(37)38)24-10-14-42(15-11-24)20-28(36)23-12-16-43(17-13-23)25-6-8-26(9-7-25)45(47)48/h3-9,18-19,21-24,28,34H,10-17,20H2,1-2H3,(H,39,41,46)
• InChIKey: JCPVSYZYTMRCCN-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.74
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(difluoromethyl)-2-pyridinyl]-2-[1-[2-fluoro-2-[1-(4-nitrophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyridine-6-carboxamide?

The IUPAC name of N-[6-(difluoromethyl)-2-pyridinyl]-2-[1-[2-fluoro-2-[1-(4-nitrophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyridine-6-carboxamide (CID 175548958) is N-[6-(difluoromethyl)-2-pyridinyl]-2-[1-[2-fluoro-2-[1-(4-nitrophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyridine-6-carboxamide.

What is the SMILES notation for N-[6-(difluoromethyl)-2-pyridinyl]-2-[1-[2-fluoro-2-[1-(4-nitrophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyridine-6-carboxamide?

The canonical SMILES for N-[6-(difluoromethyl)-2-pyridinyl]-2-[1-[2-fluoro-2-[1-(4-nitrophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyridine-6-carboxamide is CC(C)Oc1cc2nc(C3CCN(CC(F)C4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cn2cc1C(=O)Nc1cccc(C(F)F)n1.

What is the InChIKey of N-[6-(difluoromethyl)-2-pyridinyl]-2-[1-[2-fluoro-2-[1-(4-nitrophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyridine-6-carboxamide?

The InChIKey is JCPVSYZYTMRCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N7O4/c1-22(2)49-31-18-33-40-30(21-44(33)19-27(31)35(46)41-32-5-3-4-29(39-32)34(37)38)24-10-14-42(15-11-24)20-28(36)23-12-16-43(17-13-23)25-6-8-26(9-7-25)45(47)48/h3-9,18-19,21-24,28,34H,10-17,20H2,1-2H3,(H,39,41,46).

What are the key properties of N-[6-(difluoromethyl)-2-pyridinyl]-2-[1-[2-fluoro-2-[1-(4-nitrophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyridine-6-carboxamide?

N-[6-(difluoromethyl)-2-pyridinyl]-2-[1-[2-fluoro-2-[1-(4-nitrophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyridine-6-carboxamide has a molecular weight of 679.74 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(difluoromethyl)-2-pyridinyl]-2-[1-[2-fluoro-2-[1-(4-nitrophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyridine-6-carboxamide is sourced from PubChem (CID 175548958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).