methyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate

C25H24ClN5O4 — CID 20597988

IUPACmethyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(Cl)cn2)c(NC(=O)C2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C25H24ClN5O4/c1-35-25(34)17-2-4-20(24(33)30-22-5-3-18(26)15-28-22)21(14-17)29-23(32)16-8-12-31(13-9-16)19-6-10-27-11-7-19/h2-7,10-11,14-16H,8-9,12-13H2,1H3,(H,29,32)(H,28,30,33)
InChIKeyZYZVCFRHWSEZJM-UHFFFAOYSA-N
MW493.95 g/mol
LogP4.02
Rot. Bonds6

About methyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate

methyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate (PubChem CID 20597988) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is methyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate
PubChem CID20597988
Molecular FormulaC25H24ClN5O4
Molecular Weight493.95 g/mol
Exact Mass493.15
IUPAC Namemethyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(Cl)cn2)c(NC(=O)C2CCN(c3ccncc3)CC2)c1
InChIInChI=1S/C25H24ClN5O4/c1-35-25(34)17-2-4-20(24(33)30-22-5-3-18(26)15-28-22)21(14-17)29-23(32)16-8-12-31(13-9-16)19-6-10-27-11-7-19/h2-7,10-11,14-16H,8-9,12-13H2,1H3,(H,29,32)(H,28,30,33)
InChIKeyZYZVCFRHWSEZJM-UHFFFAOYSA-N
XLogP4.02
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 20597993
1-(2-chloro-4-pyridinyl)-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 133359811
methyl 3-[4-[(5-chloro-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonyl-4-methylbenzoate
CID 55816049
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 20598018
N-[5-fluoro-2-[(4-methoxyphenyl)carbamoyl]phenyl]-1-pyridin-4-ylpiperidine-4-carboxamide;hydrochloride
CID 18174513
iodomethane;[(3S)-1-pyridin-4-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate
CID 159412496
N-(5-chloro-2-pyridinyl)-5-(methanesulfonamido)-2-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]benzamide
CID 20598037
N-(2-chloro-4-methylphenyl)-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384722
tert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate
CID 21072716
N-(2-methoxyphenyl)-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384770
methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 18155717
methyl 4-chloro-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]benzoate
CID 55338664

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate (CID 20597988) is methyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc(Cl)cn2)c(NC(=O)C2CCN(c3ccncc3)CC2)c1.
What is the InChIKey of methyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate?
The InChIKey is ZYZVCFRHWSEZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4/c1-35-25(34)17-2-4-20(24(33)30-22-5-3-18(26)15-28-22)21(14-17)29-23(32)16-8-12-31(13-9-16)19-6-10-27-11-7-19/h2-7,10-11,14-16H,8-9,12-13H2,1H3,(H,29,32)(H,28,30,33).
What are the key properties of methyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate?
methyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate has a molecular weight of 493.95 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate is sourced from PubChem (CID 20597988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).