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

C28H35FN6O4 — CID 66728555

IUPAC4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide
SMILESCNC(=O)C1(O)CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C28H35FN6O4/c1-30-26(37)28(38)11-9-21(10-12-28)35-23-17-24(39-16-15-34-13-3-2-4-14-34)31-18-22(23)32-27(35)33-25(36)19-5-7-20(29)8-6-19/h5-8,17-18,21,38H,2-4,9-16H2,1H3,(H,30,37)(H,32,33,36)
InChIKeyHJKPXDYUIXTDCF-UHFFFAOYSA-N
MW538.62 g/mol
LogP3.28
Rot. Bonds8

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

4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide (PubChem CID 66728555) has the molecular formula C28H35FN6O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is 4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide
PubChem CID66728555
Molecular FormulaC28H35FN6O4
Molecular Weight538.62 g/mol
Exact Mass538.27
IUPAC Name4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide
SMILESCNC(=O)C1(O)CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C28H35FN6O4/c1-30-26(37)28(38)11-9-21(10-12-28)35-23-17-24(39-16-15-34-13-3-2-4-14-34)31-18-22(23)32-27(35)33-25(36)19-5-7-20(29)8-6-19/h5-8,17-18,21,38H,2-4,9-16H2,1H3,(H,30,37)(H,32,33,36)
InChIKeyHJKPXDYUIXTDCF-UHFFFAOYSA-N
XLogP3.28
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide (CID 66728555) is 4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide is CNC(=O)C1(O)CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OCCN4CCCCC4)cc32)CC1.
What is the InChIKey of 4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide?
The InChIKey is HJKPXDYUIXTDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O4/c1-30-26(37)28(38)11-9-21(10-12-28)35-23-17-24(39-16-15-34-13-3-2-4-14-34)31-18-22(23)32-27(35)33-25(36)19-5-7-20(29)8-6-19/h5-8,17-18,21,38H,2-4,9-16H2,1H3,(H,30,37)(H,32,33,36).
What are the key properties of 4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide?
4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide has a molecular weight of 538.62 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 66728555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).