N-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide

C25H21F5N4O2 — CID 158913196

IUPACN-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide
SMILESCc1c(NC(=O)c2cncc(-c3ccco3)c2)cnn1C(C)c1ccc(C(F)(F)F)cc1C(C)(F)F
InChIInChI=1S/C25H21F5N4O2/c1-14(19-7-6-18(25(28,29)30)10-20(19)24(3,26)27)34-15(2)21(13-32-34)33-23(35)17-9-16(11-31-12-17)22-5-4-8-36-22/h4-14H,1-3H3,(H,33,35)
InChIKeyAPMOICDMDDWAQB-UHFFFAOYSA-N
MW504.46 g/mol
LogP6.84
Rot. Bonds6

About N-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide

N-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide (PubChem CID 158913196) has the molecular formula C25H21F5N4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is N-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide
PubChem CID158913196
Molecular FormulaC25H21F5N4O2
Molecular Weight504.46 g/mol
Exact Mass504.16
IUPAC NameN-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide
SMILESCc1c(NC(=O)c2cncc(-c3ccco3)c2)cnn1C(C)c1ccc(C(F)(F)F)cc1C(C)(F)F
InChIInChI=1S/C25H21F5N4O2/c1-14(19-7-6-18(25(28,29)30)10-20(19)24(3,26)27)34-15(2)21(13-32-34)33-23(35)17-9-16(11-31-12-17)22-5-4-8-36-22/h4-14H,1-3H3,(H,33,35)
InChIKeyAPMOICDMDDWAQB-UHFFFAOYSA-N
XLogP6.84
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide (CID 158913196) is N-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide is Cc1c(NC(=O)c2cncc(-c3ccco3)c2)cnn1C(C)c1ccc(C(F)(F)F)cc1C(C)(F)F.
What is the InChIKey of N-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide?
The InChIKey is APMOICDMDDWAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N4O2/c1-14(19-7-6-18(25(28,29)30)10-20(19)24(3,26)27)34-15(2)21(13-32-34)33-23(35)17-9-16(11-31-12-17)22-5-4-8-36-22/h4-14H,1-3H3,(H,33,35).
What are the key properties of N-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide?
N-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide has a molecular weight of 504.46 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 158913196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).