[4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone

C22H29FN2O2S — CID 71043539

IUPAC[4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@@H]1CCCN1C[C@@H]1CCCN1C(=O)c1ccc(OCC2CC=CS2)cc1F
InChIInChI=1S/C22H29FN2O2S/c1-16-5-2-10-24(16)14-17-6-3-11-25(17)22(26)20-9-8-18(13-21(20)23)27-15-19-7-4-12-28-19/h4,8-9,12-13,16-17,19H,2-3,5-7,10-11,14-15H2,1H3/t16-,17+,19?/m1/s1
InChIKeyQZFRPVCCQDLMRK-FQZXCLDYSA-N
MW404.55 g/mol
LogP4.31
Rot. Bonds6

About [4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone

[4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 71043539) has the molecular formula C22H29FN2O2S and a molecular weight of 404.55 g/mol. Its IUPAC name is [4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID71043539
Molecular FormulaC22H29FN2O2S
Molecular Weight404.55 g/mol
Exact Mass404.19
IUPAC Name[4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@@H]1CCCN1C[C@@H]1CCCN1C(=O)c1ccc(OCC2CC=CS2)cc1F
InChIInChI=1S/C22H29FN2O2S/c1-16-5-2-10-24(16)14-17-6-3-11-25(17)22(26)20-9-8-18(13-21(20)23)27-15-19-7-4-12-28-19/h4,8-9,12-13,16-17,19H,2-3,5-7,10-11,14-15H2,1H3/t16-,17+,19?/m1/s1
InChIKeyQZFRPVCCQDLMRK-FQZXCLDYSA-N
XLogP4.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 71043539) is [4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone is C[C@@H]1CCCN1C[C@@H]1CCCN1C(=O)c1ccc(OCC2CC=CS2)cc1F.
What is the InChIKey of [4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is QZFRPVCCQDLMRK-FQZXCLDYSA-N. The full InChI is InChI=1S/C22H29FN2O2S/c1-16-5-2-10-24(16)14-17-6-3-11-25(17)22(26)20-9-8-18(13-21(20)23)27-15-19-7-4-12-28-19/h4,8-9,12-13,16-17,19H,2-3,5-7,10-11,14-15H2,1H3/t16-,17+,19?/m1/s1.
What are the key properties of [4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
[4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 404.55 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 71043539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).