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

C18H19F5N4O — CID 23645933

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]butan-1-one
SMILESCn1nc(C(F)(F)F)c2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C18H19F5N4O/c1-26-15-9-27(5-4-13(15)17(25-26)18(21,22)23)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
InChIKeyYRORWTLDPCLKPS-GFCCVEGCSA-N
MW402.37 g/mol
LogP2.56
Rot. Bonds4

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

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]butan-1-one (PubChem CID 23645933) 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-[1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]butan-1-one
PubChem CID23645933
Molecular FormulaC18H19F5N4O
Molecular Weight402.37 g/mol
Exact Mass402.15
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]butan-1-one
SMILESCn1nc(C(F)(F)F)c2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C18H19F5N4O/c1-26-15-9-27(5-4-13(15)17(25-26)18(21,22)23)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
InChIKeyYRORWTLDPCLKPS-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-[1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-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-[1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]butan-1-one (CID 23645933) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]butan-1-one is Cn1nc(C(F)(F)F)c2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]butan-1-one?
The InChIKey is YRORWTLDPCLKPS-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19F5N4O/c1-26-15-9-27(5-4-13(15)17(25-26)18(21,22)23)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-[1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]butan-1-one?
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-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-[1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]butan-1-one is sourced from PubChem (CID 23645933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).