N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide

C24H18F5N5O — CID 160728376

IUPACN-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide
SMILESCC(F)(F)c1ccc(Cn2cc(NC(=O)c3cncc(-c4cccnc4)c3)cn2)c(C(F)(F)F)c1
InChIInChI=1S/C24H18F5N5O/c1-23(25,26)19-5-4-16(21(8-19)24(27,28)29)13-34-14-20(12-32-34)33-22(35)18-7-17(10-31-11-18)15-3-2-6-30-9-15/h2-12,14H,13H2,1H3,(H,33,35)
InChIKeyXUIGCGWVMWZUPX-UHFFFAOYSA-N
MW487.43 g/mol
LogP5.77
Rot. Bonds6

About N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide

N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide (PubChem CID 160728376) has the molecular formula C24H18F5N5O and a molecular weight of 487.43 g/mol. Its IUPAC name is N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide
PubChem CID160728376
Molecular FormulaC24H18F5N5O
Molecular Weight487.43 g/mol
Exact Mass487.14
IUPAC NameN-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide
SMILESCC(F)(F)c1ccc(Cn2cc(NC(=O)c3cncc(-c4cccnc4)c3)cn2)c(C(F)(F)F)c1
InChIInChI=1S/C24H18F5N5O/c1-23(25,26)19-5-4-16(21(8-19)24(27,28)29)13-34-14-20(12-32-34)33-22(35)18-7-17(10-31-11-18)15-3-2-6-30-9-15/h2-12,14H,13H2,1H3,(H,33,35)
InChIKeyXUIGCGWVMWZUPX-UHFFFAOYSA-N
XLogP5.77
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.43
LogP ≤ 55.77
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]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide?
The IUPAC name of N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide (CID 160728376) is N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide?
The canonical SMILES for N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide is CC(F)(F)c1ccc(Cn2cc(NC(=O)c3cncc(-c4cccnc4)c3)cn2)c(C(F)(F)F)c1.
What is the InChIKey of N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide?
The InChIKey is XUIGCGWVMWZUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N5O/c1-23(25,26)19-5-4-16(21(8-19)24(27,28)29)13-34-14-20(12-32-34)33-22(35)18-7-17(10-31-11-18)15-3-2-6-30-9-15/h2-12,14H,13H2,1H3,(H,33,35).
What are the key properties of N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide?
N-[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide has a molecular weight of 487.43 g/mol, XLogP of 5.77, 6 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]methyl]pyrazol-4-yl]-5-pyridin-3-ylpyridine-3-carboxamide is sourced from PubChem (CID 160728376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).