N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-1-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C25H19ClF3N9O — CID 135169989

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-1-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cnc(N3CCCC3)c3ccccc23)c1C(F)(F)F
InChIInChI=1S/C25H19ClF3N9O/c26-19-11-15(12-30-23(19)38-32-7-8-33-38)35-24(39)18-13-34-37(21(18)25(27,28)29)20-14-31-22(36-9-3-4-10-36)17-6-2-1-5-16(17)20/h1-2,5-8,11-14H,3-4,9-10H2,(H,35,39)
InChIKeyPFRHCHDQMGKINN-UHFFFAOYSA-N
MW553.94 g/mol
LogP4.92
Rot. Bonds5

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-1-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 135169989) has the molecular formula C25H19ClF3N9O and a molecular weight of 553.94 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-1-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-1-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID135169989
Molecular FormulaC25H19ClF3N9O
Molecular Weight553.94 g/mol
Exact Mass553.14
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-1-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cnc(N3CCCC3)c3ccccc23)c1C(F)(F)F
InChIInChI=1S/C25H19ClF3N9O/c26-19-11-15(12-30-23(19)38-32-7-8-33-38)35-24(39)18-13-34-37(21(18)25(27,28)29)20-14-31-22(36-9-3-4-10-36)17-6-2-1-5-16(17)20/h1-2,5-8,11-14H,3-4,9-10H2,(H,35,39)
InChIKeyPFRHCHDQMGKINN-UHFFFAOYSA-N
XLogP4.92
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.94
LogP ≤ 54.92
H-Bond Donors ≤ 51
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-pyrrolidin-1-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-1-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 135169989) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-1-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-1-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-1-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cnc(N3CCCC3)c3ccccc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-1-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PFRHCHDQMGKINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N9O/c26-19-11-15(12-30-23(19)38-32-7-8-33-38)35-24(39)18-13-34-37(21(18)25(27,28)29)20-14-31-22(36-9-3-4-10-36)17-6-2-1-5-16(17)20/h1-2,5-8,11-14H,3-4,9-10H2,(H,35,39).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-1-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-1-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 553.94 g/mol, XLogP of 4.92, 5 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-pyrrolidin-1-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 135169989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).