4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylic acid

C33H42FN7O5 — CID 66728535

IUPAC4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1C(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C33H42FN7O5/c1-22-21-39(33(44)45)15-16-40(22)31(43)24-7-11-26(12-8-24)41-28-19-29(46-18-17-38-13-3-2-4-14-38)35-20-27(28)36-32(41)37-30(42)23-5-9-25(34)10-6-23/h5-6,9-10,19-20,22,24,26H,2-4,7-8,11-18,21H2,1H3,(H,44,45)(H,36,37,42)
InChIKeyPSBMUGRWOJIKME-UHFFFAOYSA-N
MW635.74 g/mol
LogP4.63
Rot. Bonds8

About 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylic acid

4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 66728535) has the molecular formula C33H42FN7O5 and a molecular weight of 635.74 g/mol. Its IUPAC name is 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylic acid
PubChem CID66728535
Molecular FormulaC33H42FN7O5
Molecular Weight635.74 g/mol
Exact Mass635.32
IUPAC Name4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1C(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C33H42FN7O5/c1-22-21-39(33(44)45)15-16-40(22)31(43)24-7-11-26(12-8-24)41-28-19-29(46-18-17-38-13-3-2-4-14-38)35-20-27(28)36-32(41)37-30(42)23-5-9-25(34)10-6-23/h5-6,9-10,19-20,22,24,26H,2-4,7-8,11-18,21H2,1H3,(H,44,45)(H,36,37,42)
InChIKeyPSBMUGRWOJIKME-UHFFFAOYSA-N
XLogP4.63
TPSA133.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.74
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylic acid (CID 66728535) is 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylic acid is CC1CN(C(=O)O)CCN1C(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OCCN4CCCCC4)cc32)CC1.
What is the InChIKey of 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is PSBMUGRWOJIKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN7O5/c1-22-21-39(33(44)45)15-16-40(22)31(43)24-7-11-26(12-8-24)41-28-19-29(46-18-17-38-13-3-2-4-14-38)35-20-27(28)36-32(41)37-30(42)23-5-9-25(34)10-6-23/h5-6,9-10,19-20,22,24,26H,2-4,7-8,11-18,21H2,1H3,(H,44,45)(H,36,37,42).
What are the key properties of 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylic acid?
4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 635.74 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 66728535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).