1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide

C20H10F7N5O — CID 134609821

IUPAC1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
SMILESO=C(Nc1ccnc(C(F)(F)F)c1)c1cnn(-c2cncc3c(F)cccc23)c1C(F)(F)F
InChIInChI=1S/C20H10F7N5O/c21-14-3-1-2-11-12(14)7-28-9-15(11)32-17(20(25,26)27)13(8-30-32)18(33)31-10-4-5-29-16(6-10)19(22,23)24/h1-9H,(H,29,31,33)
InChIKeyFSHBXRRUBOWDMB-UHFFFAOYSA-N
MW469.32 g/mol
LogP5.24
Rot. Bonds3

About 1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide

1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide (PubChem CID 134609821) has the molecular formula C20H10F7N5O and a molecular weight of 469.32 g/mol. Its IUPAC name is 1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
PubChem CID134609821
Molecular FormulaC20H10F7N5O
Molecular Weight469.32 g/mol
Exact Mass469.08
IUPAC Name1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
SMILESO=C(Nc1ccnc(C(F)(F)F)c1)c1cnn(-c2cncc3c(F)cccc23)c1C(F)(F)F
InChIInChI=1S/C20H10F7N5O/c21-14-3-1-2-11-12(14)7-28-9-15(11)32-17(20(25,26)27)13(8-30-32)18(33)31-10-4-5-29-16(6-10)19(22,23)24/h1-9H,(H,29,31,33)
InChIKeyFSHBXRRUBOWDMB-UHFFFAOYSA-N
XLogP5.24
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.32
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide (CID 134609821) is 1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide is O=C(Nc1ccnc(C(F)(F)F)c1)c1cnn(-c2cncc3c(F)cccc23)c1C(F)(F)F.
What is the InChIKey of 1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is FSHBXRRUBOWDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F7N5O/c21-14-3-1-2-11-12(14)7-28-9-15(11)32-17(20(25,26)27)13(8-30-32)18(33)31-10-4-5-29-16(6-10)19(22,23)24/h1-9H,(H,29,31,33).
What are the key properties of 1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide?
1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 469.32 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 134609821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).