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

C47H47ClFN9O7 — CID 142552062

IUPAC5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[(4-chlorobenzoyl)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/C47H47ClFN9O7/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/h1-2,5-13,16,24-27,31H,3-4,14-15,17-23,28H2,(H2,50,65)(H,53,60)(H,54,59)(H,61,62)(H,63,64)
InChIKeyKZJPHYMERVQHEM-UHFFFAOYSA-N
MW904.40 g/mol
LogP6.20
Rot. Bonds12

About 5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[(4-chlorobenzoyl)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-chlorobenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid (PubChem CID 142552062) has the molecular formula C47H47ClFN9O7 and a molecular weight of 904.40 g/mol. Its IUPAC name is 5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[(4-chlorobenzoyl)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-chlorobenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
PubChem CID142552062
Molecular FormulaC47H47ClFN9O7
Molecular Weight904.40 g/mol
Exact Mass903.33
IUPAC Name5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[(4-chlorobenzoyl)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/C47H47ClFN9O7/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/h1-2,5-13,16,24-27,31H,3-4,14-15,17-23,28H2,(H2,50,65)(H,53,60)(H,54,59)(H,61,62)(H,63,64)
InChIKeyKZJPHYMERVQHEM-UHFFFAOYSA-N
XLogP6.20
TPSA214.63 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.40
LogP ≤ 56.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

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Launch Full Analysis

Related Compounds

2-(4-Carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(4-chlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 83289270
2-(4-Carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 86769139
2-[4-(5-Chloro-2-methylphenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 53009339
5-[(4-Chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 53009347
2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 87544004
2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid;[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 87545017
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
5-[[4-[[1-[2-[1-[3-Carboxy-5-[(2-fluorobenzoyl)amino]-2-pyridinyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]benzoyl]amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 155075257
5-[[4-[1-[4-Carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 155075258
2-[4-(5-Chloro-2-methylphenyl)piperazin-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 53094142
5-[(4-Chlorobenzoyl)amino]-2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 53094212
5-[(3-Chlorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060734

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[(4-chlorobenzoyl)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-chlorobenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid (CID 142552062) is 5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[(4-chlorobenzoyl)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-chlorobenzoyl)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-chlorobenzoyl)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-chlorobenzoyl)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 KZJPHYMERVQHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47ClFN9O7/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/h1-2,5-13,16,24-27,31H,3-4,14-15,17-23,28H2,(H2,50,65)(H,53,60)(H,54,59)(H,61,62)(H,63,64).
What are the key properties of 5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[(4-chlorobenzoyl)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-chlorobenzoyl)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 904.40 g/mol, XLogP of 6.20, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-[4-carbamoyl-1-[3-carboxy-4-[(4-chlorobenzoyl)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 142552062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).