(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one

C19H18F8N4O — CID 23645922

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCc2nn(CC(F)(F)F)c(C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C19H18F8N4O/c20-11-1-2-14(21)10(5-11)6-12(28)7-16(32)30-4-3-15-13(8-30)17(19(25,26)27)31(29-15)9-18(22,23)24/h1-2,5,12H,3-4,6-9,28H2/t12-/m1/s1
InChIKeyIIIUOGQBWUGOHS-GFCCVEGCSA-N
MW470.36 g/mol
LogP3.59
Rot. Bonds5

About (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one (PubChem CID 23645922) has the molecular formula C19H18F8N4O and a molecular weight of 470.36 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
PubChem CID23645922
Molecular FormulaC19H18F8N4O
Molecular Weight470.36 g/mol
Exact Mass470.14
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCc2nn(CC(F)(F)F)c(C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C19H18F8N4O/c20-11-1-2-14(21)10(5-11)6-12(28)7-16(32)30-4-3-15-13(8-30)17(19(25,26)27)31(29-15)9-18(22,23)24/h1-2,5,12H,3-4,6-9,28H2/t12-/m1/s1
InChIKeyIIIUOGQBWUGOHS-GFCCVEGCSA-N
XLogP3.59
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one (CID 23645922) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one is N[C@@H](CC(=O)N1CCc2nn(CC(F)(F)F)c(C(F)(F)F)c2C1)Cc1cc(F)ccc1F.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The InChIKey is IIIUOGQBWUGOHS-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18F8N4O/c20-11-1-2-14(21)10(5-11)6-12(28)7-16(32)30-4-3-15-13(8-30)17(19(25,26)27)31(29-15)9-18(22,23)24/h1-2,5,12H,3-4,6-9,28H2/t12-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one has a molecular weight of 470.36 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one is sourced from PubChem (CID 23645922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).