4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid

C30H38FN5O5 — CID 66728592

IUPAC4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid
SMILESCC(C)(O)C1CCN(CCOc2cc3c(cn2)nc(NC(=O)c2cccc(F)c2)n3C2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C30H38FN5O5/c1-30(2,40)21-10-12-35(13-11-21)14-15-41-26-17-25-24(18-32-26)33-29(34-27(37)20-4-3-5-22(31)16-20)36(25)23-8-6-19(7-9-23)28(38)39/h3-5,16-19,21,23,40H,6-15H2,1-2H3,(H,38,39)(H,33,34,37)
InChIKeyPKFLZWMPFLWOCM-UHFFFAOYSA-N
MW567.66 g/mol
LogP4.50
Rot. Bonds9

About 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid

4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 66728592) has the molecular formula C30H38FN5O5 and a molecular weight of 567.66 g/mol. Its IUPAC name is 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid
PubChem CID66728592
Molecular FormulaC30H38FN5O5
Molecular Weight567.66 g/mol
Exact Mass567.29
IUPAC Name4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid
SMILESCC(C)(O)C1CCN(CCOc2cc3c(cn2)nc(NC(=O)c2cccc(F)c2)n3C2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C30H38FN5O5/c1-30(2,40)21-10-12-35(13-11-21)14-15-41-26-17-25-24(18-32-26)33-29(34-27(37)20-4-3-5-22(31)16-20)36(25)23-8-6-19(7-9-23)28(38)39/h3-5,16-19,21,23,40H,6-15H2,1-2H3,(H,38,39)(H,33,34,37)
InChIKeyPKFLZWMPFLWOCM-UHFFFAOYSA-N
XLogP4.50
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.66
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid (CID 66728592) is 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid is CC(C)(O)C1CCN(CCOc2cc3c(cn2)nc(NC(=O)c2cccc(F)c2)n3C2CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is PKFLZWMPFLWOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O5/c1-30(2,40)21-10-12-35(13-11-21)14-15-41-26-17-25-24(18-32-26)33-29(34-27(37)20-4-3-5-22(31)16-20)36(25)23-8-6-19(7-9-23)28(38)39/h3-5,16-19,21,23,40H,6-15H2,1-2H3,(H,38,39)(H,33,34,37).
What are the key properties of 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid?
4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 567.66 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66728592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).