(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one

C22H21F3N4O — CID 23645928

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCc2[nH]nc(-c3ccc(F)cc3)c2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C22H21F3N4O/c23-15-3-1-13(2-4-15)22-18-12-29(8-7-20(18)27-28-22)21(30)11-17(26)10-14-9-16(24)5-6-19(14)25/h1-6,9,17H,7-8,10-12,26H2,(H,27,28)/t17-/m1/s1
InChIKeyOZNXZBJJNMKGAB-QGZVFWFLSA-N
MW414.43 g/mol
LogP3.34
Rot. Bonds5

About (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one (PubChem CID 23645928) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one
PubChem CID23645928
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCc2[nH]nc(-c3ccc(F)cc3)c2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C22H21F3N4O/c23-15-3-1-13(2-4-15)22-18-12-29(8-7-20(18)27-28-22)21(30)11-17(26)10-14-9-16(24)5-6-19(14)25/h1-6,9,17H,7-8,10-12,26H2,(H,27,28)/t17-/m1/s1
InChIKeyOZNXZBJJNMKGAB-QGZVFWFLSA-N
XLogP3.34
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[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-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one (CID 23645928) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one is N[C@@H](CC(=O)N1CCc2[nH]nc(-c3ccc(F)cc3)c2C1)Cc1cc(F)ccc1F.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The InChIKey is OZNXZBJJNMKGAB-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21F3N4O/c23-15-3-1-13(2-4-15)22-18-12-29(8-7-20(18)27-28-22)21(30)11-17(26)10-14-9-16(24)5-6-19(14)25/h1-6,9,17H,7-8,10-12,26H2,(H,27,28)/t17-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one has a molecular weight of 414.43 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]butan-1-one is sourced from PubChem (CID 23645928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).