2-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]pyridine-4-carboxamide

C29H38FN7O3 — CID 56652734

IUPAC2-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]pyridine-4-carboxamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccnc(F)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C29H38FN7O3/c1-19(2)33-27(38)20-6-8-22(9-7-20)37-24-17-26(40-15-14-36-12-4-3-5-13-36)32-18-23(24)34-29(37)35-28(39)21-10-11-31-25(30)16-21/h10-11,16-20,22H,3-9,12-15H2,1-2H3,(H,33,38)(H,34,35,39)
InChIKeyCJFSMZPUVSPCAR-UHFFFAOYSA-N
MW551.67 g/mol
LogP4.34
Rot. Bonds9

About 2-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]pyridine-4-carboxamide

2-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]pyridine-4-carboxamide (PubChem CID 56652734) has the molecular formula C29H38FN7O3 and a molecular weight of 551.67 g/mol. Its IUPAC name is 2-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]pyridine-4-carboxamide
PubChem CID56652734
Molecular FormulaC29H38FN7O3
Molecular Weight551.67 g/mol
Exact Mass551.30
IUPAC Name2-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]pyridine-4-carboxamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccnc(F)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C29H38FN7O3/c1-19(2)33-27(38)20-6-8-22(9-7-20)37-24-17-26(40-15-14-36-12-4-3-5-13-36)32-18-23(24)34-29(37)35-28(39)21-10-11-31-25(30)16-21/h10-11,16-20,22H,3-9,12-15H2,1-2H3,(H,33,38)(H,34,35,39)
InChIKeyCJFSMZPUVSPCAR-UHFFFAOYSA-N
XLogP4.34
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]pyridine-4-carboxamide (CID 56652734) is 2-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]pyridine-4-carboxamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccnc(F)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1.
What is the InChIKey of 2-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]pyridine-4-carboxamide?
The InChIKey is CJFSMZPUVSPCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN7O3/c1-19(2)33-27(38)20-6-8-22(9-7-20)37-24-17-26(40-15-14-36-12-4-3-5-13-36)32-18-23(24)34-29(37)35-28(39)21-10-11-31-25(30)16-21/h10-11,16-20,22H,3-9,12-15H2,1-2H3,(H,33,38)(H,34,35,39).
What are the key properties of 2-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]pyridine-4-carboxamide?
2-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]pyridine-4-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 56652734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).