[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]-4-fluoropyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone

C20H17ClFN3OS — CID 56680565

IUPAC[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]-4-fluoropyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESCc1cc(-c2cccc(Cl)c2)ncc1C1CC(F)CN1C(=O)c1cncs1
InChIInChI=1S/C20H17ClFN3OS/c1-12-5-17(13-3-2-4-14(21)6-13)24-8-16(12)18-7-15(22)10-25(18)20(26)19-9-23-11-27-19/h2-6,8-9,11,15,18H,7,10H2,1H3
InChIKeyOBUVCWPZKZGURL-UHFFFAOYSA-N
MW401.89 g/mol
LogP5.09
Rot. Bonds3

About [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]-4-fluoropyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone

[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]-4-fluoropyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 56680565) has the molecular formula C20H17ClFN3OS and a molecular weight of 401.89 g/mol. Its IUPAC name is [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]-4-fluoropyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]-4-fluoropyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
PubChem CID56680565
Molecular FormulaC20H17ClFN3OS
Molecular Weight401.89 g/mol
Exact Mass401.08
IUPAC Name[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]-4-fluoropyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESCc1cc(-c2cccc(Cl)c2)ncc1C1CC(F)CN1C(=O)c1cncs1
InChIInChI=1S/C20H17ClFN3OS/c1-12-5-17(13-3-2-4-14(21)6-13)24-8-16(12)18-7-15(22)10-25(18)20(26)19-9-23-11-27-19/h2-6,8-9,11,15,18H,7,10H2,1H3
InChIKeyOBUVCWPZKZGURL-UHFFFAOYSA-N
XLogP5.09
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.89
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]-4-fluoropyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]-4-fluoropyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone (CID 56680565) is [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]-4-fluoropyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]-4-fluoropyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]-4-fluoropyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone is Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(F)CN1C(=O)c1cncs1.
What is the InChIKey of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]-4-fluoropyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is OBUVCWPZKZGURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3OS/c1-12-5-17(13-3-2-4-14(21)6-13)24-8-16(12)18-7-15(22)10-25(18)20(26)19-9-23-11-27-19/h2-6,8-9,11,15,18H,7,10H2,1H3.
What are the key properties of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]-4-fluoropyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]-4-fluoropyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone has a molecular weight of 401.89 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]-4-fluoropyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 56680565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).