1-(3-cyanophenyl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C28H22F4N6O2 — CID 118355639

IUPAC1-(3-cyanophenyl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(CCC3CC3)n3ccncc3=O)ccc2F)c1
InChIInChI=1S/C28H22F4N6O2/c29-21-8-7-19(23(9-6-17-4-5-17)37-11-10-34-16-26(37)39)13-22(21)35-27(40)24-14-25(28(30,31)32)36-38(24)20-3-1-2-18(12-20)15-33/h1-3,7-8,10-14,16-17,23H,4-6,9H2,(H,35,40)
InChIKeySHTQKJSBDVRVJW-UHFFFAOYSA-N
MW550.52 g/mol
LogP5.49
Rot. Bonds8

About 1-(3-cyanophenyl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-cyanophenyl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355639) has the molecular formula C28H22F4N6O2 and a molecular weight of 550.52 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355639
Molecular FormulaC28H22F4N6O2
Molecular Weight550.52 g/mol
Exact Mass550.17
IUPAC Name1-(3-cyanophenyl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(CCC3CC3)n3ccncc3=O)ccc2F)c1
InChIInChI=1S/C28H22F4N6O2/c29-21-8-7-19(23(9-6-17-4-5-17)37-11-10-34-16-26(37)39)13-22(21)35-27(40)24-14-25(28(30,31)32)36-38(24)20-3-1-2-18(12-20)15-33/h1-3,7-8,10-14,16-17,23H,4-6,9H2,(H,35,40)
InChIKeySHTQKJSBDVRVJW-UHFFFAOYSA-N
XLogP5.49
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.52
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355639) is 1-(3-cyanophenyl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is N#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(CCC3CC3)n3ccncc3=O)ccc2F)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is SHTQKJSBDVRVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N6O2/c29-21-8-7-19(23(9-6-17-4-5-17)37-11-10-34-16-26(37)39)13-22(21)35-27(40)24-14-25(28(30,31)32)36-38(24)20-3-1-2-18(12-20)15-33/h1-3,7-8,10-14,16-17,23H,4-6,9H2,(H,35,40).
What are the key properties of 1-(3-cyanophenyl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-cyanophenyl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 550.52 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).