3-[4-[3-chloro-4-[(1S,2S)-2-[1-(difluoromethyl)pyrazol-4-yl]cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluorobenzamide

C26H21ClF3N5O2 — CID 175681493

IUPAC3-[4-[3-chloro-4-[(1S,2S)-2-[1-(difluoromethyl)pyrazol-4-yl]cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluorobenzamide
SMILESCc1cnc(-c2cccc(C(N)=O)c2F)cc1-n1c(C)cc([C@H]2C[C@@H]2c2cnn(C(F)F)c2)c(Cl)c1=O
InChIInChI=1S/C26H21ClF3N5O2/c1-12-9-32-20(15-4-3-5-16(23(15)28)24(31)36)8-21(12)35-13(2)6-19(22(27)25(35)37)18-7-17(18)14-10-33-34(11-14)26(29)30/h3-6,8-11,17-18,26H,7H2,1-2H3,(H2,31,36)/t17-,18+/m1/s1
InChIKeyYJNZLINDFDMJLP-MSOLQXFVSA-N
MW527.93 g/mol
LogP5.27
Rot. Bonds6

About 3-[4-[3-chloro-4-[(1S,2S)-2-[1-(difluoromethyl)pyrazol-4-yl]cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluorobenzamide

3-[4-[3-chloro-4-[(1S,2S)-2-[1-(difluoromethyl)pyrazol-4-yl]cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluorobenzamide (PubChem CID 175681493) has the molecular formula C26H21ClF3N5O2 and a molecular weight of 527.93 g/mol. Its IUPAC name is 3-[4-[3-chloro-4-[(1S,2S)-2-[1-(difluoromethyl)pyrazol-4-yl]cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-[4-[3-chloro-4-[(1S,2S)-2-[1-(difluoromethyl)pyrazol-4-yl]cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluorobenzamide
PubChem CID175681493
Molecular FormulaC26H21ClF3N5O2
Molecular Weight527.93 g/mol
Exact Mass527.13
IUPAC Name3-[4-[3-chloro-4-[(1S,2S)-2-[1-(difluoromethyl)pyrazol-4-yl]cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluorobenzamide
SMILESCc1cnc(-c2cccc(C(N)=O)c2F)cc1-n1c(C)cc([C@H]2C[C@@H]2c2cnn(C(F)F)c2)c(Cl)c1=O
InChIInChI=1S/C26H21ClF3N5O2/c1-12-9-32-20(15-4-3-5-16(23(15)28)24(31)36)8-21(12)35-13(2)6-19(22(27)25(35)37)18-7-17(18)14-10-33-34(11-14)26(29)30/h3-6,8-11,17-18,26H,7H2,1-2H3,(H2,31,36)/t17-,18+/m1/s1
InChIKeyYJNZLINDFDMJLP-MSOLQXFVSA-N
XLogP5.27
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.93
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-chloro-4-[(1S,2S)-2-[1-(difluoromethyl)pyrazol-4-yl]cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 3-[4-[3-chloro-4-[(1S,2S)-2-[1-(difluoromethyl)pyrazol-4-yl]cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluorobenzamide (CID 175681493) is 3-[4-[3-chloro-4-[(1S,2S)-2-[1-(difluoromethyl)pyrazol-4-yl]cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 3-[4-[3-chloro-4-[(1S,2S)-2-[1-(difluoromethyl)pyrazol-4-yl]cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 3-[4-[3-chloro-4-[(1S,2S)-2-[1-(difluoromethyl)pyrazol-4-yl]cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluorobenzamide is Cc1cnc(-c2cccc(C(N)=O)c2F)cc1-n1c(C)cc([C@H]2C[C@@H]2c2cnn(C(F)F)c2)c(Cl)c1=O.
What is the InChIKey of 3-[4-[3-chloro-4-[(1S,2S)-2-[1-(difluoromethyl)pyrazol-4-yl]cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluorobenzamide?
The InChIKey is YJNZLINDFDMJLP-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H21ClF3N5O2/c1-12-9-32-20(15-4-3-5-16(23(15)28)24(31)36)8-21(12)35-13(2)6-19(22(27)25(35)37)18-7-17(18)14-10-33-34(11-14)26(29)30/h3-6,8-11,17-18,26H,7H2,1-2H3,(H2,31,36)/t17-,18+/m1/s1.
What are the key properties of 3-[4-[3-chloro-4-[(1S,2S)-2-[1-(difluoromethyl)pyrazol-4-yl]cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluorobenzamide?
3-[4-[3-chloro-4-[(1S,2S)-2-[1-(difluoromethyl)pyrazol-4-yl]cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluorobenzamide has a molecular weight of 527.93 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-chloro-4-[(1S,2S)-2-[1-(difluoromethyl)pyrazol-4-yl]cyclopropyl]-6-methyl-2-oxo-1-pyridinyl]-5-methyl-2-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 175681493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).