N-[5-chloro-6-[4-[(dimethylamino)methyl]triazol-2-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C24H19ClF3N9O — CID 134609751

IUPACN-[5-chloro-6-[4-[(dimethylamino)methyl]triazol-2-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(C)Cc1cnn(-c2ncc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C24H19ClF3N9O/c1-35(2)13-15-11-32-37(34-15)22-18(25)9-14(10-30-22)33-23(38)17-12-31-36(21(17)24(26,27)28)20-7-3-6-19-16(20)5-4-8-29-19/h3-12H,13H2,1-2H3,(H,33,38)
InChIKeyKTIRDKFQIYQSRJ-UHFFFAOYSA-N
MW541.93 g/mol
LogP4.38
Rot. Bonds6

About N-[5-chloro-6-[4-[(dimethylamino)methyl]triazol-2-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-chloro-6-[4-[(dimethylamino)methyl]triazol-2-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609751) has the molecular formula C24H19ClF3N9O and a molecular weight of 541.93 g/mol. Its IUPAC name is N-[5-chloro-6-[4-[(dimethylamino)methyl]triazol-2-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-[4-[(dimethylamino)methyl]triazol-2-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609751
Molecular FormulaC24H19ClF3N9O
Molecular Weight541.93 g/mol
Exact Mass541.14
IUPAC NameN-[5-chloro-6-[4-[(dimethylamino)methyl]triazol-2-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(C)Cc1cnn(-c2ncc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C24H19ClF3N9O/c1-35(2)13-15-11-32-37(34-15)22-18(25)9-14(10-30-22)33-23(38)17-12-31-36(21(17)24(26,27)28)20-7-3-6-19-16(20)5-4-8-29-19/h3-12H,13H2,1-2H3,(H,33,38)
InChIKeyKTIRDKFQIYQSRJ-UHFFFAOYSA-N
XLogP4.38
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.93
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[4-[(dimethylamino)methyl]triazol-2-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-[4-[(dimethylamino)methyl]triazol-2-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609751) is N-[5-chloro-6-[4-[(dimethylamino)methyl]triazol-2-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-[4-[(dimethylamino)methyl]triazol-2-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-[4-[(dimethylamino)methyl]triazol-2-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is CN(C)Cc1cnn(-c2ncc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2Cl)n1.
What is the InChIKey of N-[5-chloro-6-[4-[(dimethylamino)methyl]triazol-2-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is KTIRDKFQIYQSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N9O/c1-35(2)13-15-11-32-37(34-15)22-18(25)9-14(10-30-22)33-23(38)17-12-31-36(21(17)24(26,27)28)20-7-3-6-19-16(20)5-4-8-29-19/h3-12H,13H2,1-2H3,(H,33,38).
What are the key properties of N-[5-chloro-6-[4-[(dimethylamino)methyl]triazol-2-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-[4-[(dimethylamino)methyl]triazol-2-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 541.93 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[4-[(dimethylamino)methyl]triazol-2-yl]-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).