N-[3-chloro-4-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]-2-methylquinoline-4-carboxamide

C25H24ClN5O2 — CID 60588887

IUPACN-[3-chloro-4-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(NC(=O)C(C)n3nc(C)cc3C)c(Cl)c2)c2ccccc2n1
InChIInChI=1S/C25H24ClN5O2/c1-14-12-20(19-7-5-6-8-22(19)27-14)25(33)28-18-9-10-23(21(26)13-18)29-24(32)17(4)31-16(3)11-15(2)30-31/h5-13,17H,1-4H3,(H,28,33)(H,29,32)
InChIKeyMZXMLGRWMQSFDS-UHFFFAOYSA-N
MW461.95 g/mol
LogP5.46
Rot. Bonds5

About N-[3-chloro-4-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]-2-methylquinoline-4-carboxamide

N-[3-chloro-4-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]-2-methylquinoline-4-carboxamide (PubChem CID 60588887) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[3-chloro-4-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]-2-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]-2-methylquinoline-4-carboxamide
PubChem CID60588887
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC NameN-[3-chloro-4-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(NC(=O)C(C)n3nc(C)cc3C)c(Cl)c2)c2ccccc2n1
InChIInChI=1S/C25H24ClN5O2/c1-14-12-20(19-7-5-6-8-22(19)27-14)25(33)28-18-9-10-23(21(26)13-18)29-24(32)17(4)31-16(3)11-15(2)30-31/h5-13,17H,1-4H3,(H,28,33)(H,29,32)
InChIKeyMZXMLGRWMQSFDS-UHFFFAOYSA-N
XLogP5.46
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]-2-methylquinoline-4-carboxamide?
The IUPAC name of N-[3-chloro-4-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]-2-methylquinoline-4-carboxamide (CID 60588887) is N-[3-chloro-4-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]-2-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]-2-methylquinoline-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]-2-methylquinoline-4-carboxamide is Cc1cc(C(=O)Nc2ccc(NC(=O)C(C)n3nc(C)cc3C)c(Cl)c2)c2ccccc2n1.
What is the InChIKey of N-[3-chloro-4-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]-2-methylquinoline-4-carboxamide?
The InChIKey is MZXMLGRWMQSFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c1-14-12-20(19-7-5-6-8-22(19)27-14)25(33)28-18-9-10-23(21(26)13-18)29-24(32)17(4)31-16(3)11-15(2)30-31/h5-13,17H,1-4H3,(H,28,33)(H,29,32).
What are the key properties of N-[3-chloro-4-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]-2-methylquinoline-4-carboxamide?
N-[3-chloro-4-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]-2-methylquinoline-4-carboxamide has a molecular weight of 461.95 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]phenyl]-2-methylquinoline-4-carboxamide is sourced from PubChem (CID 60588887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).