(3aR)-5-[2-amino-4-(4-bromo-2-fluorophenyl)butanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one

C24H26BrFN4O2 — CID 121305018

IUPAC(3aR)-5-[2-amino-4-(4-bromo-2-fluorophenyl)butanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
SMILESCN1N=C2CCN(C(=O)C(N)CCc3ccc(Br)cc3F)C[C@@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C24H26BrFN4O2/c1-29-23(32)24(14-16-5-3-2-4-6-16)15-30(12-11-21(24)28-29)22(31)20(27)10-8-17-7-9-18(25)13-19(17)26/h2-7,9,13,20H,8,10-12,14-15,27H2,1H3/t20?,24-/m1/s1
InChIKeyJZPFZXZLWRYADP-PIFIWZBESA-N
MW501.40 g/mol
LogP3.14
Rot. Bonds6

About (3aR)-5-[2-amino-4-(4-bromo-2-fluorophenyl)butanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one

(3aR)-5-[2-amino-4-(4-bromo-2-fluorophenyl)butanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one (PubChem CID 121305018) has the molecular formula C24H26BrFN4O2 and a molecular weight of 501.40 g/mol. Its IUPAC name is (3aR)-5-[2-amino-4-(4-bromo-2-fluorophenyl)butanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name(3aR)-5-[2-amino-4-(4-bromo-2-fluorophenyl)butanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
PubChem CID121305018
Molecular FormulaC24H26BrFN4O2
Molecular Weight501.40 g/mol
Exact Mass500.12
IUPAC Name(3aR)-5-[2-amino-4-(4-bromo-2-fluorophenyl)butanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
SMILESCN1N=C2CCN(C(=O)C(N)CCc3ccc(Br)cc3F)C[C@@]2(Cc2ccccc2)C1=O
InChIInChI=1S/C24H26BrFN4O2/c1-29-23(32)24(14-16-5-3-2-4-6-16)15-30(12-11-21(24)28-29)22(31)20(27)10-8-17-7-9-18(25)13-19(17)26/h2-7,9,13,20H,8,10-12,14-15,27H2,1H3/t20?,24-/m1/s1
InChIKeyJZPFZXZLWRYADP-PIFIWZBESA-N
XLogP3.14
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR)-5-[2-amino-4-(4-bromo-2-fluorophenyl)butanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR)-5-[2-amino-4-(4-bromo-2-fluorophenyl)butanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?
The IUPAC name of (3aR)-5-[2-amino-4-(4-bromo-2-fluorophenyl)butanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one (CID 121305018) is (3aR)-5-[2-amino-4-(4-bromo-2-fluorophenyl)butanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one.
What is the SMILES notation for (3aR)-5-[2-amino-4-(4-bromo-2-fluorophenyl)butanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?
The canonical SMILES for (3aR)-5-[2-amino-4-(4-bromo-2-fluorophenyl)butanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one is CN1N=C2CCN(C(=O)C(N)CCc3ccc(Br)cc3F)C[C@@]2(Cc2ccccc2)C1=O.
What is the InChIKey of (3aR)-5-[2-amino-4-(4-bromo-2-fluorophenyl)butanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?
The InChIKey is JZPFZXZLWRYADP-PIFIWZBESA-N. The full InChI is InChI=1S/C24H26BrFN4O2/c1-29-23(32)24(14-16-5-3-2-4-6-16)15-30(12-11-21(24)28-29)22(31)20(27)10-8-17-7-9-18(25)13-19(17)26/h2-7,9,13,20H,8,10-12,14-15,27H2,1H3/t20?,24-/m1/s1.
What are the key properties of (3aR)-5-[2-amino-4-(4-bromo-2-fluorophenyl)butanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?
(3aR)-5-[2-amino-4-(4-bromo-2-fluorophenyl)butanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one has a molecular weight of 501.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-5-[2-amino-4-(4-bromo-2-fluorophenyl)butanoyl]-3a-benzyl-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 121305018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).