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

C27H32FN5O4 — CID 66728687

IUPAC4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1nc2cnc(OCCN3CCCCC3)cc2n1C1CCC(C(=O)O)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H32FN5O4/c28-20-8-4-18(5-9-20)25(34)31-27-30-22-17-29-24(37-15-14-32-12-2-1-3-13-32)16-23(22)33(27)21-10-6-19(7-11-21)26(35)36/h4-5,8-9,16-17,19,21H,1-3,6-7,10-15H2,(H,35,36)(H,30,31,34)
InChIKeyAUZZUUPGPTUPBH-UHFFFAOYSA-N
MW509.58 g/mol
LogP4.50
Rot. Bonds8

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

4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 66728687) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 g/mol. Its IUPAC name is 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid
PubChem CID66728687
Molecular FormulaC27H32FN5O4
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Name4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1nc2cnc(OCCN3CCCCC3)cc2n1C1CCC(C(=O)O)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H32FN5O4/c28-20-8-4-18(5-9-20)25(34)31-27-30-22-17-29-24(37-15-14-32-12-2-1-3-13-32)16-23(22)33(27)21-10-6-19(7-11-21)26(35)36/h4-5,8-9,16-17,19,21H,1-3,6-7,10-15H2,(H,35,36)(H,30,31,34)
InChIKeyAUZZUUPGPTUPBH-UHFFFAOYSA-N
XLogP4.50
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid (CID 66728687) is 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid is O=C(Nc1nc2cnc(OCCN3CCCCC3)cc2n1C1CCC(C(=O)O)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is AUZZUUPGPTUPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4/c28-20-8-4-18(5-9-20)25(34)31-27-30-22-17-29-24(37-15-14-32-12-2-1-3-13-32)16-23(22)33(27)21-10-6-19(7-11-21)26(35)36/h4-5,8-9,16-17,19,21H,1-3,6-7,10-15H2,(H,35,36)(H,30,31,34).
What are the key properties of 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid?
4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 509.58 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66728687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).