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

C24H20F3N7O2 — CID 140879745

IUPACN-[6-(4-aminobutoxy)-5-isocyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILES[C-]#[N+]c1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cnc1OCCCCN
InChIInChI=1S/C24H20F3N7O2/c1-29-19-10-16(12-31-23(19)36-9-5-4-8-28)33-22(35)18-13-32-34(21(18)24(25,26)27)20-14-30-11-15-6-2-3-7-17(15)20/h2-3,6-7,10-14H,4-5,8-9,28H2,(H,33,35)
InChIKeyRMZOAYHNTLGXEX-UHFFFAOYSA-N
MW495.47 g/mol
LogP4.76
Rot. Bonds8

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

N-[6-(4-aminobutoxy)-5-isocyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 140879745) has the molecular formula C24H20F3N7O2 and a molecular weight of 495.47 g/mol. Its IUPAC name is N-[6-(4-aminobutoxy)-5-isocyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(4-aminobutoxy)-5-isocyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID140879745
Molecular FormulaC24H20F3N7O2
Molecular Weight495.47 g/mol
Exact Mass495.16
IUPAC NameN-[6-(4-aminobutoxy)-5-isocyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILES[C-]#[N+]c1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cnc1OCCCCN
InChIInChI=1S/C24H20F3N7O2/c1-29-19-10-16(12-31-23(19)36-9-5-4-8-28)33-22(35)18-13-32-34(21(18)24(25,26)27)20-14-30-11-15-6-2-3-7-17(15)20/h2-3,6-7,10-14H,4-5,8-9,28H2,(H,33,35)
InChIKeyRMZOAYHNTLGXEX-UHFFFAOYSA-N
XLogP4.76
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl 3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
CID 134610247
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610069
N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 140879746
N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610112
methyl 4-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
CID 134609781
N-[5-cyano-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609919
N-[3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610070
N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-chlorophenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135169524
N-(4-aminobutyl)-3-cyano-5-[(1-isoquinolin-4-yl-5-methylpyrazole-4-carbonyl)amino]pyridine-2-carboxamide
CID 142388084
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610214
N-[3-(3-cyanopropoxy)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112846112
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(6-methylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;ethane
CID 142388048

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-aminobutoxy)-5-isocyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[6-(4-aminobutoxy)-5-isocyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 140879745) is N-[6-(4-aminobutoxy)-5-isocyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[6-(4-aminobutoxy)-5-isocyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[6-(4-aminobutoxy)-5-isocyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is [C-]#[N+]c1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cnc1OCCCCN.
What is the InChIKey of N-[6-(4-aminobutoxy)-5-isocyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is RMZOAYHNTLGXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O2/c1-29-19-10-16(12-31-23(19)36-9-5-4-8-28)33-22(35)18-13-32-34(21(18)24(25,26)27)20-14-30-11-15-6-2-3-7-17(15)20/h2-3,6-7,10-14H,4-5,8-9,28H2,(H,33,35).
What are the key properties of N-[6-(4-aminobutoxy)-5-isocyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[6-(4-aminobutoxy)-5-isocyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 495.47 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-aminobutoxy)-5-isocyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 140879745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).