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

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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).