5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]pyrazole-4-carboxamide

C21H14F9N5O — CID 168877799

IUPAC5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]pyrazole-4-carboxamide
SMILESO=C(Nc1ccnc(C(F)(F)F)c1)c1cnn(-c2cccc3c2CCNC3C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C21H14F9N5O/c22-19(23,24)15-8-10(4-6-31-15)34-18(36)13-9-33-35(17(13)21(28,29)30)14-3-1-2-12-11(14)5-7-32-16(12)20(25,26)27/h1-4,6,8-9,16,32H,5,7H2,(H,31,34,36)
InChIKeyLFUNAEMOFHFCGA-UHFFFAOYSA-N
MW523.36 g/mol
LogP5.31
Rot. Bonds3

About 5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]pyrazole-4-carboxamide

5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]pyrazole-4-carboxamide (PubChem CID 168877799) has the molecular formula C21H14F9N5O and a molecular weight of 523.36 g/mol. Its IUPAC name is 5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]pyrazole-4-carboxamide
PubChem CID168877799
Molecular FormulaC21H14F9N5O
Molecular Weight523.36 g/mol
Exact Mass523.11
IUPAC Name5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]pyrazole-4-carboxamide
SMILESO=C(Nc1ccnc(C(F)(F)F)c1)c1cnn(-c2cccc3c2CCNC3C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C21H14F9N5O/c22-19(23,24)15-8-10(4-6-31-15)34-18(36)13-9-33-35(17(13)21(28,29)30)14-3-1-2-12-11(14)5-7-32-16(12)20(25,26)27/h1-4,6,8-9,16,32H,5,7H2,(H,31,34,36)
InChIKeyLFUNAEMOFHFCGA-UHFFFAOYSA-N
XLogP5.31
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.36
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-quinolin-5-yl-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 134610182
1-(1H-indol-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 168877782
1-(2-oxo-1H-quinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 175432579
1-(1-aminoisoquinolin-4-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 134609753
1-(2-methyl-[1,2,4]triazolo[5,1-a]isoquinolin-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 167240115
N-[2-[difluoro(hydroxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240482
1-(7-fluoro-6-oxoquinolizin-1-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 168877829
4-[5-(trifluoromethyl)-4-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]pyrazol-1-yl]pyrazolo[1,5-a]pyridine-7-carboxamide
CID 146279686
N-[2-[difluoro(methoxy)methyl]-4-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240510
1-(2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9,11-pentaen-7-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 168966693
5-(fluoromethyl)-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 154685381
1-(1-sulfanyl-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]pyrazole-4-carboxamide
CID 175491592

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]pyrazole-4-carboxamide (CID 168877799) is 5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]pyrazole-4-carboxamide is O=C(Nc1ccnc(C(F)(F)F)c1)c1cnn(-c2cccc3c2CCNC3C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]pyrazole-4-carboxamide?
The InChIKey is LFUNAEMOFHFCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F9N5O/c22-19(23,24)15-8-10(4-6-31-15)34-18(36)13-9-33-35(17(13)21(28,29)30)14-3-1-2-12-11(14)5-7-32-16(12)20(25,26)27/h1-4,6,8-9,16,32H,5,7H2,(H,31,34,36).
What are the key properties of 5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]pyrazole-4-carboxamide?
5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]pyrazole-4-carboxamide has a molecular weight of 523.36 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1-[1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 168877799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).