1-[(3S,4S)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-pyridin-4-ylethanone

C29H28FN3O2 — CID 153313903

IUPAC1-[(3S,4S)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-pyridin-4-ylethanone
SMILESCc1noc(C)c1-c1ccc([C@@H]2CN(C(=O)Cc3ccncc3)C[C@]2(C)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H28FN3O2/c1-19-28(20(2)35-32-19)23-6-4-22(5-7-23)26-17-33(27(34)16-21-12-14-31-15-13-21)18-29(26,3)24-8-10-25(30)11-9-24/h4-15,26H,16-18H2,1-3H3/t26-,29+/m0/s1
InChIKeyBXBCXJVCQKIFSI-LITSAYRRSA-N
MW469.56 g/mol
LogP5.62
Rot. Bonds5

About 1-[(3S,4S)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-pyridin-4-ylethanone

1-[(3S,4S)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 153313903) has the molecular formula C29H28FN3O2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[(3S,4S)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-pyridin-4-ylethanone
PubChem CID153313903
Molecular FormulaC29H28FN3O2
Molecular Weight469.56 g/mol
Exact Mass469.22
IUPAC Name1-[(3S,4S)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-pyridin-4-ylethanone
SMILESCc1noc(C)c1-c1ccc([C@@H]2CN(C(=O)Cc3ccncc3)C[C@]2(C)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H28FN3O2/c1-19-28(20(2)35-32-19)23-6-4-22(5-7-23)26-17-33(27(34)16-21-12-14-31-15-13-21)18-29(26,3)24-8-10-25(30)11-9-24/h4-15,26H,16-18H2,1-3H3/t26-,29+/m0/s1
InChIKeyBXBCXJVCQKIFSI-LITSAYRRSA-N
XLogP5.62
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4S)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-pyridin-4-ylethanone 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 1-[(3S,4S)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[(3S,4S)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-pyridin-4-ylethanone (CID 153313903) is 1-[(3S,4S)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[(3S,4S)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[(3S,4S)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-pyridin-4-ylethanone is Cc1noc(C)c1-c1ccc([C@@H]2CN(C(=O)Cc3ccncc3)C[C@]2(C)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(3S,4S)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is BXBCXJVCQKIFSI-LITSAYRRSA-N. The full InChI is InChI=1S/C29H28FN3O2/c1-19-28(20(2)35-32-19)23-6-4-22(5-7-23)26-17-33(27(34)16-21-12-14-31-15-13-21)18-29(26,3)24-8-10-25(30)11-9-24/h4-15,26H,16-18H2,1-3H3/t26-,29+/m0/s1.
What are the key properties of 1-[(3S,4S)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-pyridin-4-ylethanone?
1-[(3S,4S)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 469.56 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-3-(4-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 153313903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).