N-[6-(4-aminobutoxy)-5-cyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C24H20F3N7O2 — CID 134610306

IUPACN-[6-(4-aminobutoxy)-5-cyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cnc1OCCCCN
InChIInChI=1S/C24H20F3N7O2/c25-24(26,27)21-19(13-32-34(21)20-14-30-11-15-5-1-2-6-18(15)20)22(35)33-17-9-16(10-29)23(31-12-17)36-8-4-3-7-28/h1-2,5-6,9,11-14H,3-4,7-8,28H2,(H,33,35)
InChIKeyMTDMPBVBYJHRGH-UHFFFAOYSA-N
MW495.47 g/mol
LogP4.08
Rot. Bonds8

About N-[6-(4-aminobutoxy)-5-cyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[6-(4-aminobutoxy)-5-cyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610306) has the molecular formula C24H20F3N7O2 and a molecular weight of 495.47 g/mol. Its IUPAC name is N-[6-(4-aminobutoxy)-5-cyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(4-aminobutoxy)-5-cyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610306
Molecular FormulaC24H20F3N7O2
Molecular Weight495.47 g/mol
Exact Mass495.16
IUPAC NameN-[6-(4-aminobutoxy)-5-cyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cnc1OCCCCN
InChIInChI=1S/C24H20F3N7O2/c25-24(26,27)21-19(13-32-34(21)20-14-30-11-15-5-1-2-6-18(15)20)22(35)33-17-9-16(10-29)23(31-12-17)36-8-4-3-7-28/h1-2,5-6,9,11-14H,3-4,7-8,28H2,(H,33,35)
InChIKeyMTDMPBVBYJHRGH-UHFFFAOYSA-N
XLogP4.08
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[6-(4-aminobutoxy)-5-cyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

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Related Compounds

N-(2-(((1-phenyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)carbonyl)amino)ethyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 46865791
6-Ethoxy-N-[2-({[1-phenyl-3-(trifluoromethyl)-1Hpyrazol-4-yl]carbonyl}amino)ethyl]pyridine-3-carboxamide
CID 46885191
US9533987, example 55
CID 86342512
US9533987, example 71
CID 86343083
US9533987, example 75
CID 86343085
N-(5-chloro-6-methoxypyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609765
N-(5-chloro-6-cyclopropoxypyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609801
N-(5-cyano-6-methoxypyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609911
N-(5-cyano-6-((1-methylpiperidin-4-yl)oxy)pyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609919
N-(5-cyano-6-ethoxypyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609930
N-(5-cyano-6-methoxypyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609958
N-(5-chloro-6-(difluoromethoxy)pyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610056

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-aminobutoxy)-5-cyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[6-(4-aminobutoxy)-5-cyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610306) is N-[6-(4-aminobutoxy)-5-cyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[6-(4-aminobutoxy)-5-cyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[6-(4-aminobutoxy)-5-cyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is N#Cc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cnc1OCCCCN.
What is the InChIKey of N-[6-(4-aminobutoxy)-5-cyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MTDMPBVBYJHRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O2/c25-24(26,27)21-19(13-32-34(21)20-14-30-11-15-5-1-2-6-18(15)20)22(35)33-17-9-16(10-29)23(31-12-17)36-8-4-3-7-28/h1-2,5-6,9,11-14H,3-4,7-8,28H2,(H,33,35).
What are the key properties of N-[6-(4-aminobutoxy)-5-cyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[6-(4-aminobutoxy)-5-cyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 495.47 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-aminobutoxy)-5-cyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).