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

C23H17F5N4O2 — CID 158913193

IUPACN-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide
SMILESCc1nn(-c2ccc(C(C)(F)F)cc2C(F)(F)F)cc1NC(=O)c1cncc(-c2ccco2)c1
InChIInChI=1S/C23H17F5N4O2/c1-13-18(30-21(33)15-8-14(10-29-11-15)20-4-3-7-34-20)12-32(31-13)19-6-5-16(22(2,24)25)9-17(19)23(26,27)28/h3-12H,1-2H3,(H,30,33)
InChIKeyLICCLVCIOJJALH-UHFFFAOYSA-N
MW476.41 g/mol
LogP6.22
Rot. Bonds5

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

N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide (PubChem CID 158913193) has the molecular formula C23H17F5N4O2 and a molecular weight of 476.41 g/mol. Its IUPAC name is N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide
PubChem CID158913193
Molecular FormulaC23H17F5N4O2
Molecular Weight476.41 g/mol
Exact Mass476.13
IUPAC NameN-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide
SMILESCc1nn(-c2ccc(C(C)(F)F)cc2C(F)(F)F)cc1NC(=O)c1cncc(-c2ccco2)c1
InChIInChI=1S/C23H17F5N4O2/c1-13-18(30-21(33)15-8-14(10-29-11-15)20-4-3-7-34-20)12-32(31-13)19-6-5-16(22(2,24)25)9-17(19)23(26,27)28/h3-12H,1-2H3,(H,30,33)
InChIKeyLICCLVCIOJJALH-UHFFFAOYSA-N
XLogP6.22
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.41
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide (CID 158913193) is N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide is Cc1nn(-c2ccc(C(C)(F)F)cc2C(F)(F)F)cc1NC(=O)c1cncc(-c2ccco2)c1.
What is the InChIKey of N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide?
The InChIKey is LICCLVCIOJJALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N4O2/c1-13-18(30-21(33)15-8-14(10-29-11-15)20-4-3-7-34-20)12-32(31-13)19-6-5-16(22(2,24)25)9-17(19)23(26,27)28/h3-12H,1-2H3,(H,30,33).
What are the key properties of N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide?
N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide has a molecular weight of 476.41 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 158913193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).