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

C28H34FN5O4 — CID 66728442

IUPACmethyl 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C28H34FN5O4/c1-37-27(36)20-7-11-22(12-8-20)34-24-17-25(38-16-15-33-13-3-2-4-14-33)30-18-23(24)31-28(34)32-26(35)19-5-9-21(29)10-6-19/h5-6,9-10,17-18,20,22H,2-4,7-8,11-16H2,1H3,(H,31,32,35)
InChIKeyUHLVJHMXMMEDPW-UHFFFAOYSA-N
MW523.61 g/mol
LogP4.59
Rot. Bonds8

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

methyl 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate (PubChem CID 66728442) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is methyl 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate
PubChem CID66728442
Molecular FormulaC28H34FN5O4
Molecular Weight523.61 g/mol
Exact Mass523.26
IUPAC Namemethyl 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C28H34FN5O4/c1-37-27(36)20-7-11-22(12-8-20)34-24-17-25(38-16-15-33-13-3-2-4-14-33)30-18-23(24)31-28(34)32-26(35)19-5-9-21(29)10-6-19/h5-6,9-10,17-18,20,22H,2-4,7-8,11-16H2,1H3,(H,31,32,35)
InChIKeyUHLVJHMXMMEDPW-UHFFFAOYSA-N
XLogP4.59
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate (CID 66728442) is methyl 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OCCN4CCCCC4)cc32)CC1.
What is the InChIKey of methyl 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is UHLVJHMXMMEDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-37-27(36)20-7-11-22(12-8-20)34-24-17-25(38-16-15-33-13-3-2-4-14-33)30-18-23(24)31-28(34)32-26(35)19-5-9-21(29)10-6-19/h5-6,9-10,17-18,20,22H,2-4,7-8,11-16H2,1H3,(H,31,32,35).
What are the key properties of methyl 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate?
methyl 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 523.61 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 66728442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).