[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-[(5-methylindazol-2-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone

C25H25F2N3O — CID 157489850

IUPAC[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-[(5-methylindazol-2-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone
SMILESCc1ccc2nn(CC34CC(C(=O)N5CC(F)CC5c5cccc(F)c5)(C3)C4)cc2c1
InChIInChI=1S/C25H25F2N3O/c1-16-5-6-21-18(7-16)10-29(28-21)15-24-12-25(13-24,14-24)23(31)30-11-20(27)9-22(30)17-3-2-4-19(26)8-17/h2-8,10,20,22H,9,11-15H2,1H3
InChIKeyYJTRMTZSJDPICH-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.97
Rot. Bonds4

About [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-[(5-methylindazol-2-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone

[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-[(5-methylindazol-2-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone (PubChem CID 157489850) has the molecular formula C25H25F2N3O and a molecular weight of 421.49 g/mol. Its IUPAC name is [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-[(5-methylindazol-2-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone.

Molecular Properties

Compound Name[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-[(5-methylindazol-2-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone
PubChem CID157489850
Molecular FormulaC25H25F2N3O
Molecular Weight421.49 g/mol
Exact Mass421.20
IUPAC Name[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-[(5-methylindazol-2-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone
SMILESCc1ccc2nn(CC34CC(C(=O)N5CC(F)CC5c5cccc(F)c5)(C3)C4)cc2c1
InChIInChI=1S/C25H25F2N3O/c1-16-5-6-21-18(7-16)10-29(28-21)15-24-12-25(13-24,14-24)23(31)30-11-20(27)9-22(30)17-3-2-4-19(26)8-17/h2-8,10,20,22H,9,11-15H2,1H3
InChIKeyYJTRMTZSJDPICH-UHFFFAOYSA-N
XLogP4.97
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-[(5-methylindazol-2-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone?
The IUPAC name of [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-[(5-methylindazol-2-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone (CID 157489850) is [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-[(5-methylindazol-2-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone.
What is the SMILES notation for [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-[(5-methylindazol-2-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone?
The canonical SMILES for [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-[(5-methylindazol-2-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone is Cc1ccc2nn(CC34CC(C(=O)N5CC(F)CC5c5cccc(F)c5)(C3)C4)cc2c1.
What is the InChIKey of [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-[(5-methylindazol-2-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone?
The InChIKey is YJTRMTZSJDPICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O/c1-16-5-6-21-18(7-16)10-29(28-21)15-24-12-25(13-24,14-24)23(31)30-11-20(27)9-22(30)17-3-2-4-19(26)8-17/h2-8,10,20,22H,9,11-15H2,1H3.
What are the key properties of [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-[(5-methylindazol-2-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone?
[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-[(5-methylindazol-2-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone has a molecular weight of 421.49 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-[(5-methylindazol-2-yl)methyl]-1-bicyclo[1.1.1]pentanyl]methanone is sourced from PubChem (CID 157489850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).