4-fluoro-N-[6-(3-morpholin-4-ylpropoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide

C30H39FN6O4 — CID 66728817

IUPAC4-fluoro-N-[6-(3-morpholin-4-ylpropoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OCCCN4CCOCC4)cc32)CC1
InChIInChI=1S/C30H39FN6O4/c1-20(2)33-28(38)22-6-10-24(11-7-22)37-26-18-27(41-15-3-12-36-13-16-40-17-14-36)32-19-25(26)34-30(37)35-29(39)21-4-8-23(31)9-5-21/h4-5,8-9,18-20,22,24H,3,6-7,10-17H2,1-2H3,(H,33,38)(H,34,35,39)
InChIKeyJJSBXOQTEJTNIS-UHFFFAOYSA-N
MW566.68 g/mol
LogP4.18
Rot. Bonds10

About 4-fluoro-N-[6-(3-morpholin-4-ylpropoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide

4-fluoro-N-[6-(3-morpholin-4-ylpropoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide (PubChem CID 66728817) has the molecular formula C30H39FN6O4 and a molecular weight of 566.68 g/mol. Its IUPAC name is 4-fluoro-N-[6-(3-morpholin-4-ylpropoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-(3-morpholin-4-ylpropoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
PubChem CID66728817
Molecular FormulaC30H39FN6O4
Molecular Weight566.68 g/mol
Exact Mass566.30
IUPAC Name4-fluoro-N-[6-(3-morpholin-4-ylpropoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OCCCN4CCOCC4)cc32)CC1
InChIInChI=1S/C30H39FN6O4/c1-20(2)33-28(38)22-6-10-24(11-7-22)37-26-18-27(41-15-3-12-36-13-16-40-17-14-36)32-19-25(26)34-30(37)35-29(39)21-4-8-23(31)9-5-21/h4-5,8-9,18-20,22,24H,3,6-7,10-17H2,1-2H3,(H,33,38)(H,34,35,39)
InChIKeyJJSBXOQTEJTNIS-UHFFFAOYSA-N
XLogP4.18
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-(3-morpholin-4-ylpropoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[6-(3-morpholin-4-ylpropoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide (CID 66728817) is 4-fluoro-N-[6-(3-morpholin-4-ylpropoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-(3-morpholin-4-ylpropoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-(3-morpholin-4-ylpropoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OCCCN4CCOCC4)cc32)CC1.
What is the InChIKey of 4-fluoro-N-[6-(3-morpholin-4-ylpropoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?
The InChIKey is JJSBXOQTEJTNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6O4/c1-20(2)33-28(38)22-6-10-24(11-7-22)37-26-18-27(41-15-3-12-36-13-16-40-17-14-36)32-19-25(26)34-30(37)35-29(39)21-4-8-23(31)9-5-21/h4-5,8-9,18-20,22,24H,3,6-7,10-17H2,1-2H3,(H,33,38)(H,34,35,39).
What are the key properties of 4-fluoro-N-[6-(3-morpholin-4-ylpropoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?
4-fluoro-N-[6-(3-morpholin-4-ylpropoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide has a molecular weight of 566.68 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-(3-morpholin-4-ylpropoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 66728817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).