N-[5-chloro-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C25H21ClF3N7O2 — CID 134610156

IUPACN-[5-chloro-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN1CCN(C(=O)c2ncc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C25H21ClF3N7O2/c1-34-6-8-35(9-7-34)24(38)21-19(26)10-16(12-31-21)33-23(37)18-13-32-36(22(18)25(27,28)29)20-14-30-11-15-4-2-3-5-17(15)20/h2-5,10-14H,6-9H2,1H3,(H,33,37)
InChIKeyAFDZAYNQXXGIHI-UHFFFAOYSA-N
MW543.94 g/mol
LogP4.13
Rot. Bonds4

About N-[5-chloro-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-chloro-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610156) has the molecular formula C25H21ClF3N7O2 and a molecular weight of 543.94 g/mol. Its IUPAC name is N-[5-chloro-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610156
Molecular FormulaC25H21ClF3N7O2
Molecular Weight543.94 g/mol
Exact Mass543.14
IUPAC NameN-[5-chloro-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN1CCN(C(=O)c2ncc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C25H21ClF3N7O2/c1-34-6-8-35(9-7-34)24(38)21-19(26)10-16(12-31-21)33-23(37)18-13-32-36(22(18)25(27,28)29)20-14-30-11-15-4-2-3-5-17(15)20/h2-5,10-14H,6-9H2,1H3,(H,33,37)
InChIKeyAFDZAYNQXXGIHI-UHFFFAOYSA-N
XLogP4.13
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.94
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 134278371
3-(8-(2-Chloro-5-fluorophenyl)-1-methyl-2-oxo-1,2-dihydropyrido[2,3-d]pyridazin-3-yl)-N-cyclopropyl-4-methylbenzamide
CID 52942156
N-Cyclopropyl-4-methyl-3-(1-methyl-2-oxo-8-(2-(trifluoromethyl)-phenyl)-1,2-dihydropyrido[3,2-d]pyridazin-3-yl)benzamide
CID 52945802
4-[8-(2-chlorophenyl)-1-methyl-2-oxopyrido[2,3-d]pyridazin-3-yl]-N-cyclopropyl-5-methylpyridine-2-carboxamide
CID 52947611
US9586948, Example 29
CID 117873092
US9586948, Example 31
CID 117873210
N-(6-acetyl-2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393233
N-(6-glycyl-2-phenyl-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393697
US20230286958, Example 60
CID 162520097
US20230286958, Example 58
CID 166898766
US20230286958, Example 118
CID 168679563
US20230286958, Example 242
CID 168679601

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610156) is N-[5-chloro-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is CN1CCN(C(=O)c2ncc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of N-[5-chloro-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is AFDZAYNQXXGIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N7O2/c1-34-6-8-35(9-7-34)24(38)21-19(26)10-16(12-31-21)33-23(37)18-13-32-36(22(18)25(27,28)29)20-14-30-11-15-4-2-3-5-17(15)20/h2-5,10-14H,6-9H2,1H3,(H,33,37).
What are the key properties of N-[5-chloro-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 543.94 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).