2-[3-tert-butyl-1-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)pyrazol-5-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C23H24F5N5O2 — CID 169249040

IUPAC2-[3-tert-butyl-1-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)pyrazol-5-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCC(C)(C)c1nn(C2CCC(F)(F)CC2)c(-c2cc(=O)c3c(C(N)=O)nccc3[nH]2)c1C(F)(F)F
InChIInChI=1S/C23H24F5N5O2/c1-21(2,3)19-16(23(26,27)28)18(33(32-19)11-4-7-22(24,25)8-5-11)13-10-14(34)15-12(31-13)6-9-30-17(15)20(29)35/h6,9-11H,4-5,7-8H2,1-3H3,(H2,29,35)(H,31,34)
InChIKeyPXHXBWXIDZCXEN-UHFFFAOYSA-N
MW497.47 g/mol
LogP4.95
Rot. Bonds3

About 2-[3-tert-butyl-1-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)pyrazol-5-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[3-tert-butyl-1-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)pyrazol-5-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 169249040) has the molecular formula C23H24F5N5O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is 2-[3-tert-butyl-1-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)pyrazol-5-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[3-tert-butyl-1-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)pyrazol-5-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID169249040
Molecular FormulaC23H24F5N5O2
Molecular Weight497.47 g/mol
Exact Mass497.19
IUPAC Name2-[3-tert-butyl-1-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)pyrazol-5-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCC(C)(C)c1nn(C2CCC(F)(F)CC2)c(-c2cc(=O)c3c(C(N)=O)nccc3[nH]2)c1C(F)(F)F
InChIInChI=1S/C23H24F5N5O2/c1-21(2,3)19-16(23(26,27)28)18(33(32-19)11-4-7-22(24,25)8-5-11)13-10-14(34)15-12(31-13)6-9-30-17(15)20(29)35/h6,9-11H,4-5,7-8H2,1-3H3,(H2,29,35)(H,31,34)
InChIKeyPXHXBWXIDZCXEN-UHFFFAOYSA-N
XLogP4.95
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-1-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)pyrazol-5-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[3-tert-butyl-1-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)pyrazol-5-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 169249040) is 2-[3-tert-butyl-1-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)pyrazol-5-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[3-tert-butyl-1-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)pyrazol-5-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[3-tert-butyl-1-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)pyrazol-5-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is CC(C)(C)c1nn(C2CCC(F)(F)CC2)c(-c2cc(=O)c3c(C(N)=O)nccc3[nH]2)c1C(F)(F)F.
What is the InChIKey of 2-[3-tert-butyl-1-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)pyrazol-5-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is PXHXBWXIDZCXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5N5O2/c1-21(2,3)19-16(23(26,27)28)18(33(32-19)11-4-7-22(24,25)8-5-11)13-10-14(34)15-12(31-13)6-9-30-17(15)20(29)35/h6,9-11H,4-5,7-8H2,1-3H3,(H2,29,35)(H,31,34).
What are the key properties of 2-[3-tert-butyl-1-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)pyrazol-5-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[3-tert-butyl-1-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)pyrazol-5-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 497.47 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-1-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)pyrazol-5-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 169249040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).