N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;ethane

C25H26ClF3N6O — CID 145440948

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;ethane
SMILESCC.Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F
InChIInChI=1S/C23H20ClF3N6O.C2H6/c1-12-5-20(28)31-13(2)17(12)9-30-22(34)21-18(23(25,26)27)11-33(32-21)10-14-3-4-19-15(6-14)7-16(24)8-29-19;1-2/h3-8,11H,9-10H2,1-2H3,(H2,28,31)(H,30,34);1-2H3
InChIKeyXBFYXTLJWNAFNT-UHFFFAOYSA-N
MW518.97 g/mol
LogP5.70
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;ethane

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;ethane (PubChem CID 145440948) has the molecular formula C25H26ClF3N6O and a molecular weight of 518.97 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;ethane.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;ethane
PubChem CID145440948
Molecular FormulaC25H26ClF3N6O
Molecular Weight518.97 g/mol
Exact Mass518.18
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;ethane
SMILESCC.Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F
InChIInChI=1S/C23H20ClF3N6O.C2H6/c1-12-5-20(28)31-13(2)17(12)9-30-22(34)21-18(23(25,26)27)11-33(32-21)10-14-3-4-19-15(6-14)7-16(24)8-29-19;1-2/h3-8,11H,9-10H2,1-2H3,(H2,28,31)(H,30,34);1-2H3
InChIKeyXBFYXTLJWNAFNT-UHFFFAOYSA-N
XLogP5.70
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.97
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2-amino-3-chloro-5-(1-methyl-1H-indazol-5-yl)pyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 74222277
6-{[2,6-Dichloro-4-(1H-pyrazol-5-yl)phenyl]amino}pyrido[4,3-c]-1,6-naphthyridin-10(9H)-one
CID 59436022
1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[[(1-methylethyl)amino]carbonyl]phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 10298587
(5-amino-8-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridin-2-yl)(3,3-difluoroazetidin-1-yl)methanone
CID 118660681
(5-Amino-8-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridin-2-yl)(piperazin-1-yl)methanone
CID 118660710
N-[1-(3-chloro-5-fluoro-2-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide
CID 135125802
N-[1-(5-chloro-3-fluoro-2-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide
CID 135126262
N-[1-(3-chloro-2-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide
CID 135126270
4-amino-N-cyclobutyl-7-fluoro-1-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 163383499
tert-Butyl 5-((1-((3-chloroquinolin-6-yl)methyl)-1H-pyrazole-4-carboxamido)methyl)-4,6-dimethylpyridin-2-ylcarbamate
CID 58081248
US11673893, Example 8
CID 156136585
N-(2-(4-chlorophenyl)-2H-pyrazolo[3,4-c]quinolin-4-yl)isonicotinamide
CID 44570157

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;ethane?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;ethane (CID 145440948) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;ethane.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;ethane?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;ethane is CC.Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(F)(F)F.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;ethane?
The InChIKey is XBFYXTLJWNAFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O.C2H6/c1-12-5-20(28)31-13(2)17(12)9-30-22(34)21-18(23(25,26)27)11-33(32-21)10-14-3-4-19-15(6-14)7-16(24)8-29-19;1-2/h3-8,11H,9-10H2,1-2H3,(H2,28,31)(H,30,34);1-2H3.
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;ethane?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;ethane has a molecular weight of 518.97 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxamide;ethane is sourced from PubChem (CID 145440948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).