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

C23H16ClF3N8O2 — CID 135132138

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[(1S)-1-hydroxyethyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC[C@H](O)c1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12
InChIInChI=1S/C23H16ClF3N8O2/c1-12(36)19-15-5-3-2-4-14(15)18(11-28-19)34-20(23(25,26)27)16(10-32-34)22(37)33-13-8-17(24)21(29-9-13)35-30-6-7-31-35/h2-12,36H,1H3,(H,33,37)/t12-/m0/s1
InChIKeyQOJCNJXQVQFUHV-LBPRGKRZSA-N
MW528.88 g/mol
LogP4.37
Rot. Bonds5

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[(1S)-1-hydroxyethyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 135132138) has the molecular formula C23H16ClF3N8O2 and a molecular weight of 528.88 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[(1S)-1-hydroxyethyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[(1S)-1-hydroxyethyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID135132138
Molecular FormulaC23H16ClF3N8O2
Molecular Weight528.88 g/mol
Exact Mass528.10
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[(1S)-1-hydroxyethyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC[C@H](O)c1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12
InChIInChI=1S/C23H16ClF3N8O2/c1-12(36)19-15-5-3-2-4-14(15)18(11-28-19)34-20(23(25,26)27)16(10-32-34)22(37)33-13-8-17(24)21(29-9-13)35-30-6-7-31-35/h2-12,36H,1H3,(H,33,37)/t12-/m0/s1
InChIKeyQOJCNJXQVQFUHV-LBPRGKRZSA-N
XLogP4.37
TPSA123.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.88
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[(1S)-1-hydroxyethyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[(1S)-1-hydroxyethyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 135132138) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[(1S)-1-hydroxyethyl]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-[(1S)-1-hydroxyethyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[(1S)-1-hydroxyethyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is C[C@H](O)c1ncc(-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-[(1S)-1-hydroxyethyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QOJCNJXQVQFUHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H16ClF3N8O2/c1-12(36)19-15-5-3-2-4-14(15)18(11-28-19)34-20(23(25,26)27)16(10-32-34)22(37)33-13-8-17(24)21(29-9-13)35-30-6-7-31-35/h2-12,36H,1H3,(H,33,37)/t12-/m0/s1.
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[(1S)-1-hydroxyethyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-[(1S)-1-hydroxyethyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 528.88 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 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-[(1S)-1-hydroxyethyl]isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 135132138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).