5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[[(4-chlorophenyl)-hydroxymethyl]amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid

C47H49ClFN9O7 — CID 138518528

IUPAC5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[[(4-chlorophenyl)-hydroxymethyl]amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESNC(=O)C1(N2CCCC(c3ccc(C(=O)Nc4cnc(N5CCN(c6ccccn6)CC5)c(C(=O)O)c4)c(F)c3)C2)CCN(c2ccc(NC(O)c3ccc(Cl)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C47H49ClFN9O7/c48-32-9-6-29(7-10-32)42(59)54-39-13-11-34(26-36(39)44(61)62)55-18-14-47(15-19-55,46(50)65)58-17-3-4-31(28-58)30-8-12-35(38(49)24-30)43(60)53-33-25-37(45(63)64)41(52-27-33)57-22-20-56(21-23-57)40-5-1-2-16-51-40/h1-2,5-13,16,24-27,31,42,54,59H,3-4,14-15,17-23,28H2,(H2,50,65)(H,53,60)(H,61,62)(H,63,64)
InChIKeyZUPXPTUYPRARON-UHFFFAOYSA-N
MW906.42 g/mol
LogP6.05
Rot. Bonds13

About 5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[[(4-chlorophenyl)-hydroxymethyl]amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid

5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[[(4-chlorophenyl)-hydroxymethyl]amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid (PubChem CID 138518528) has the molecular formula C47H49ClFN9O7 and a molecular weight of 906.42 g/mol. Its IUPAC name is 5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[[(4-chlorophenyl)-hydroxymethyl]amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[[(4-chlorophenyl)-hydroxymethyl]amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
PubChem CID138518528
Molecular FormulaC47H49ClFN9O7
Molecular Weight906.42 g/mol
Exact Mass905.34
IUPAC Name5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[[(4-chlorophenyl)-hydroxymethyl]amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESNC(=O)C1(N2CCCC(c3ccc(C(=O)Nc4cnc(N5CCN(c6ccccn6)CC5)c(C(=O)O)c4)c(F)c3)C2)CCN(c2ccc(NC(O)c3ccc(Cl)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C47H49ClFN9O7/c48-32-9-6-29(7-10-32)42(59)54-39-13-11-34(26-36(39)44(61)62)55-18-14-47(15-19-55,46(50)65)58-17-3-4-31(28-58)30-8-12-35(38(49)24-30)43(60)53-33-25-37(45(63)64)41(52-27-33)57-22-20-56(21-23-57)40-5-1-2-16-51-40/h1-2,5-13,16,24-27,31,42,54,59H,3-4,14-15,17-23,28H2,(H2,50,65)(H,53,60)(H,61,62)(H,63,64)
InChIKeyZUPXPTUYPRARON-UHFFFAOYSA-N
XLogP6.05
TPSA217.79 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500906.42
LogP ≤ 56.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[[(4-chlorophenyl)-hydroxymethyl]amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[[(4-chlorophenyl)-hydroxymethyl]amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[[(4-chlorophenyl)-hydroxymethyl]amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid (CID 138518528) is 5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[[(4-chlorophenyl)-hydroxymethyl]amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[[(4-chlorophenyl)-hydroxymethyl]amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[[(4-chlorophenyl)-hydroxymethyl]amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid is NC(=O)C1(N2CCCC(c3ccc(C(=O)Nc4cnc(N5CCN(c6ccccn6)CC5)c(C(=O)O)c4)c(F)c3)C2)CCN(c2ccc(NC(O)c3ccc(Cl)cc3)c(C(=O)O)c2)CC1.
What is the InChIKey of 5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[[(4-chlorophenyl)-hydroxymethyl]amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is ZUPXPTUYPRARON-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49ClFN9O7/c48-32-9-6-29(7-10-32)42(59)54-39-13-11-34(26-36(39)44(61)62)55-18-14-47(15-19-55,46(50)65)58-17-3-4-31(28-58)30-8-12-35(38(49)24-30)43(60)53-33-25-37(45(63)64)41(52-27-33)57-22-20-56(21-23-57)40-5-1-2-16-51-40/h1-2,5-13,16,24-27,31,42,54,59H,3-4,14-15,17-23,28H2,(H2,50,65)(H,53,60)(H,61,62)(H,63,64).
What are the key properties of 5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[[(4-chlorophenyl)-hydroxymethyl]amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid?
5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[[(4-chlorophenyl)-hydroxymethyl]amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 906.42 g/mol, XLogP of 6.05, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[[(4-chlorophenyl)-hydroxymethyl]amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 138518528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).