N-[4-chloro-3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide

C24H24ClF3N8O — CID 45256805

IUPACN-[4-chloro-3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(CN(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C24H24ClF3N8O/c1-13-21(36-12-20(32-33-36)18-10-30-35(5)14(18)2)7-15(9-29-13)23(37)31-17-6-16(11-34(3)4)22(25)19(8-17)24(26,27)28/h6-10,12H,11H2,1-5H3,(H,31,37)
InChIKeyLJWZMCXANBFHFW-UHFFFAOYSA-N
MW532.96 g/mol
LogP4.67
Rot. Bonds6

About N-[4-chloro-3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide

N-[4-chloro-3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide (PubChem CID 45256805) has the molecular formula C24H24ClF3N8O and a molecular weight of 532.96 g/mol. Its IUPAC name is N-[4-chloro-3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
PubChem CID45256805
Molecular FormulaC24H24ClF3N8O
Molecular Weight532.96 g/mol
Exact Mass532.17
IUPAC NameN-[4-chloro-3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(CN(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C24H24ClF3N8O/c1-13-21(36-12-20(32-33-36)18-10-30-35(5)14(18)2)7-15(9-29-13)23(37)31-17-6-16(11-34(3)4)22(25)19(8-17)24(26,27)28/h6-10,12H,11H2,1-5H3,(H,31,37)
InChIKeyLJWZMCXANBFHFW-UHFFFAOYSA-N
XLogP4.67
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.96
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide (CID 45256805) is N-[4-chloro-3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide is Cc1ncc(C(=O)Nc2cc(CN(C)C)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[4-chloro-3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is LJWZMCXANBFHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N8O/c1-13-21(36-12-20(32-33-36)18-10-30-35(5)14(18)2)7-15(9-29-13)23(37)31-17-6-16(11-34(3)4)22(25)19(8-17)24(26,27)28/h6-10,12H,11H2,1-5H3,(H,31,37).
What are the key properties of N-[4-chloro-3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
N-[4-chloro-3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 532.96 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 45256805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).