4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide

C27H25ClFN5O2 — CID 58157062

IUPAC4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1nn(-c2ccc(C(=O)NCc3ccccn3)cc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C27H25ClFN5O2/c1-17-24(14-26(35)31-15-20-6-9-21(29)13-25(20)28)18(2)34(33-17)23-10-7-19(8-11-23)27(36)32-16-22-5-3-4-12-30-22/h3-13H,14-16H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyWHMBJWYDHBKTLZ-UHFFFAOYSA-N
MW505.98 g/mol
LogP4.47
Rot. Bonds8

About 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide

4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 58157062) has the molecular formula C27H25ClFN5O2 and a molecular weight of 505.98 g/mol. Its IUPAC name is 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID58157062
Molecular FormulaC27H25ClFN5O2
Molecular Weight505.98 g/mol
Exact Mass505.17
IUPAC Name4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1nn(-c2ccc(C(=O)NCc3ccccn3)cc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C27H25ClFN5O2/c1-17-24(14-26(35)31-15-20-6-9-21(29)13-25(20)28)18(2)34(33-17)23-10-7-19(8-11-23)27(36)32-16-22-5-3-4-12-30-22/h3-13H,14-16H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyWHMBJWYDHBKTLZ-UHFFFAOYSA-N
XLogP4.47
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide (CID 58157062) is 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide is Cc1nn(-c2ccc(C(=O)NCc3ccccn3)cc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is WHMBJWYDHBKTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O2/c1-17-24(14-26(35)31-15-20-6-9-21(29)13-25(20)28)18(2)34(33-17)23-10-7-19(8-11-23)27(36)32-16-22-5-3-4-12-30-22/h3-13H,14-16H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide?
4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 505.98 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 58157062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).