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

C24H17ClF3N9O2 — CID 134609761

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(C=O)Cc1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12
InChIInChI=1S/C24H17ClF3N9O2/c1-35(13-38)12-19-15-4-2-3-5-16(15)20(11-29-19)36-21(24(26,27)28)17(10-33-36)23(39)34-14-8-18(25)22(30-9-14)37-31-6-7-32-37/h2-11,13H,12H2,1H3,(H,34,39)
InChIKeyFRKKXUAZIXYQDO-UHFFFAOYSA-N
MW555.91 g/mol
LogP3.91
Rot. Bonds7

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609761) has the molecular formula C24H17ClF3N9O2 and a molecular weight of 555.91 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609761
Molecular FormulaC24H17ClF3N9O2
Molecular Weight555.91 g/mol
Exact Mass555.11
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN(C=O)Cc1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12
InChIInChI=1S/C24H17ClF3N9O2/c1-35(13-38)12-19-15-4-2-3-5-16(15)20(11-29-19)36-21(24(26,27)28)17(10-33-36)23(39)34-14-8-18(25)22(30-9-14)37-31-6-7-32-37/h2-11,13H,12H2,1H3,(H,34,39)
InChIKeyFRKKXUAZIXYQDO-UHFFFAOYSA-N
XLogP3.91
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.91
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609761) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CN(C=O)Cc1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is FRKKXUAZIXYQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N9O2/c1-35(13-38)12-19-15-4-2-3-5-16(15)20(11-29-19)36-21(24(26,27)28)17(10-33-36)23(39)34-14-8-18(25)22(30-9-14)37-31-6-7-32-37/h2-11,13H,12H2,1H3,(H,34,39).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 555.91 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[[formyl(methyl)amino]methyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).