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

C18H19F5N4O — CID 23645935

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one
SMILESCn1nc2c(c1C(F)(F)F)CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIInChI=1S/C18H19F5N4O/c1-26-17(18(21,22)23)13-4-5-27(9-15(13)25-26)16(28)8-12(24)7-10-6-11(19)2-3-14(10)20/h2-3,6,12H,4-5,7-9,24H2,1H3/t12-/m1/s1
InChIKeyUTKCGBOLBDRCJE-GFCCVEGCSA-N
MW402.37 g/mol
LogP2.56
Rot. Bonds4

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

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one (PubChem CID 23645935) has the molecular formula C18H19F5N4O and a molecular weight of 402.37 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one
PubChem CID23645935
Molecular FormulaC18H19F5N4O
Molecular Weight402.37 g/mol
Exact Mass402.15
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one
SMILESCn1nc2c(c1C(F)(F)F)CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIInChI=1S/C18H19F5N4O/c1-26-17(18(21,22)23)13-4-5-27(9-15(13)25-26)16(28)8-12(24)7-10-6-11(19)2-3-14(10)20/h2-3,6,12H,4-5,7-9,24H2,1H3/t12-/m1/s1
InChIKeyUTKCGBOLBDRCJE-GFCCVEGCSA-N
XLogP2.56
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one (CID 23645935) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one is Cn1nc2c(c1C(F)(F)F)CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one?
The InChIKey is UTKCGBOLBDRCJE-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19F5N4O/c1-26-17(18(21,22)23)13-4-5-27(9-15(13)25-26)16(28)8-12(24)7-10-6-11(19)2-3-14(10)20/h2-3,6,12H,4-5,7-9,24H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one?
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one has a molecular weight of 402.37 g/mol, XLogP of 2.56, 4 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-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one is sourced from PubChem (CID 23645935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).