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

C30H39FN6O3 — CID 66728870

IUPAC3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3cccc(F)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C30H39FN6O3/c1-20(2)33-28(38)21-9-11-24(12-10-21)37-26-18-27(40-16-15-36-13-4-3-5-14-36)32-19-25(26)34-30(37)35-29(39)22-7-6-8-23(31)17-22/h6-8,17-21,24H,3-5,9-16H2,1-2H3,(H,33,38)(H,34,35,39)
InChIKeyZGRJQIFVYWPBQD-UHFFFAOYSA-N
MW550.68 g/mol
LogP4.94
Rot. Bonds9

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

3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide (PubChem CID 66728870) has the molecular formula C30H39FN6O3 and a molecular weight of 550.68 g/mol. Its IUPAC name is 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
PubChem CID66728870
Molecular FormulaC30H39FN6O3
Molecular Weight550.68 g/mol
Exact Mass550.31
IUPAC Name3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3cccc(F)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C30H39FN6O3/c1-20(2)33-28(38)21-9-11-24(12-10-21)37-26-18-27(40-16-15-36-13-4-3-5-14-36)32-19-25(26)34-30(37)35-29(39)22-7-6-8-23(31)17-22/h6-8,17-21,24H,3-5,9-16H2,1-2H3,(H,33,38)(H,34,35,39)
InChIKeyZGRJQIFVYWPBQD-UHFFFAOYSA-N
XLogP4.94
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?
The IUPAC name of 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide (CID 66728870) is 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3cccc(F)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1.
What is the InChIKey of 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?
The InChIKey is ZGRJQIFVYWPBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6O3/c1-20(2)33-28(38)21-9-11-24(12-10-21)37-26-18-27(40-16-15-36-13-4-3-5-14-36)32-19-25(26)34-30(37)35-29(39)22-7-6-8-23(31)17-22/h6-8,17-21,24H,3-5,9-16H2,1-2H3,(H,33,38)(H,34,35,39).
What are the key properties of 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide?
3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide has a molecular weight of 550.68 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 66728870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).