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

C23H23F3N4O — CID 23645930

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
SMILESCn1nc2c(c1-c1ccc(F)cc1)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C23H23F3N4O/c1-29-23(14-2-4-16(24)5-3-14)19-13-30(9-8-21(19)28-29)22(31)12-18(27)11-15-10-17(25)6-7-20(15)26/h2-7,10,18H,8-9,11-13,27H2,1H3/t18-/m1/s1
InChIKeyGRHMRHNIZJJFEZ-GOSISDBHSA-N
MW428.46 g/mol
LogP3.35
Rot. Bonds5

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

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one (PubChem CID 23645930) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-2-methyl-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-[3-(4-fluorophenyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
PubChem CID23645930
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
SMILESCn1nc2c(c1-c1ccc(F)cc1)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C23H23F3N4O/c1-29-23(14-2-4-16(24)5-3-14)19-13-30(9-8-21(19)28-29)22(31)12-18(27)11-15-10-17(25)6-7-20(15)26/h2-7,10,18H,8-9,11-13,27H2,1H3/t18-/m1/s1
InChIKeyGRHMRHNIZJJFEZ-GOSISDBHSA-N
XLogP3.35
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-2-methyl-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-[3-(4-fluorophenyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one (CID 23645930) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-2-methyl-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-[3-(4-fluorophenyl)-2-methyl-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-[3-(4-fluorophenyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one is Cn1nc2c(c1-c1ccc(F)cc1)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The InChIKey is GRHMRHNIZJJFEZ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23F3N4O/c1-29-23(14-2-4-16(24)5-3-14)19-13-30(9-8-21(19)28-29)22(31)12-18(27)11-15-10-17(25)6-7-20(15)26/h2-7,10,18H,8-9,11-13,27H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one has a molecular weight of 428.46 g/mol, XLogP of 3.35, 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-[3-(4-fluorophenyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one is sourced from PubChem (CID 23645930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).