3-(difluoromethyl)-N-[(1S,3R)-7-fluoro-1-(hydroxymethyl)-1,3-dimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide

C18H20F3N3O2 — CID 171381039

IUPAC3-(difluoromethyl)-N-[(1S,3R)-7-fluoro-1-(hydroxymethyl)-1,3-dimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide
SMILESC[C@@H]1C[C@](C)(CO)c2c(F)ccc(NC(=O)c3cn(C)nc3C(F)F)c21
InChIInChI=1S/C18H20F3N3O2/c1-9-6-18(2,8-25)14-11(19)4-5-12(13(9)14)22-17(26)10-7-24(3)23-15(10)16(20)21/h4-5,7,9,16,25H,6,8H2,1-3H3,(H,22,26)/t9-,18-/m1/s1
InChIKeyYONMYVJIFGILOL-DYBLOJMWSA-N
MW367.37 g/mol
LogP3.51
Rot. Bonds4

About 3-(difluoromethyl)-N-[(1S,3R)-7-fluoro-1-(hydroxymethyl)-1,3-dimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide

3-(difluoromethyl)-N-[(1S,3R)-7-fluoro-1-(hydroxymethyl)-1,3-dimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 171381039) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[(1S,3R)-7-fluoro-1-(hydroxymethyl)-1,3-dimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[(1S,3R)-7-fluoro-1-(hydroxymethyl)-1,3-dimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide
PubChem CID171381039
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name3-(difluoromethyl)-N-[(1S,3R)-7-fluoro-1-(hydroxymethyl)-1,3-dimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide
SMILESC[C@@H]1C[C@](C)(CO)c2c(F)ccc(NC(=O)c3cn(C)nc3C(F)F)c21
InChIInChI=1S/C18H20F3N3O2/c1-9-6-18(2,8-25)14-11(19)4-5-12(13(9)14)22-17(26)10-7-24(3)23-15(10)16(20)21/h4-5,7,9,16,25H,6,8H2,1-3H3,(H,22,26)/t9-,18-/m1/s1
InChIKeyYONMYVJIFGILOL-DYBLOJMWSA-N
XLogP3.51
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[(1S,3R)-7-fluoro-1-(hydroxymethyl)-1,3-dimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-[(1S,3R)-7-fluoro-1-(hydroxymethyl)-1,3-dimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide (CID 171381039) is 3-(difluoromethyl)-N-[(1S,3R)-7-fluoro-1-(hydroxymethyl)-1,3-dimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[(1S,3R)-7-fluoro-1-(hydroxymethyl)-1,3-dimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[(1S,3R)-7-fluoro-1-(hydroxymethyl)-1,3-dimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide is C[C@@H]1C[C@](C)(CO)c2c(F)ccc(NC(=O)c3cn(C)nc3C(F)F)c21.
What is the InChIKey of 3-(difluoromethyl)-N-[(1S,3R)-7-fluoro-1-(hydroxymethyl)-1,3-dimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is YONMYVJIFGILOL-DYBLOJMWSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-9-6-18(2,8-25)14-11(19)4-5-12(13(9)14)22-17(26)10-7-24(3)23-15(10)16(20)21/h4-5,7,9,16,25H,6,8H2,1-3H3,(H,22,26)/t9-,18-/m1/s1.
What are the key properties of 3-(difluoromethyl)-N-[(1S,3R)-7-fluoro-1-(hydroxymethyl)-1,3-dimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide?
3-(difluoromethyl)-N-[(1S,3R)-7-fluoro-1-(hydroxymethyl)-1,3-dimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 367.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[(1S,3R)-7-fluoro-1-(hydroxymethyl)-1,3-dimethyl-2,3-dihydroinden-4-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 171381039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).