[2-[6-(3-chloro-5-fluorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone

C21H18ClFN4O — CID 56683903

IUPAC[2-[6-(3-chloro-5-fluorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
SMILESCc1cc(-c2cc(F)cc(Cl)c2)ncc1C1CCCN1C(=O)c1cnccn1
InChIInChI=1S/C21H18ClFN4O/c1-13-7-18(14-8-15(22)10-16(23)9-14)26-11-17(13)20-3-2-6-27(20)21(28)19-12-24-4-5-25-19/h4-5,7-12,20H,2-3,6H2,1H3
InChIKeyQNPYBAHSSMSVTI-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.62
Rot. Bonds3

About [2-[6-(3-chloro-5-fluorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone

[2-[6-(3-chloro-5-fluorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 56683903) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is [2-[6-(3-chloro-5-fluorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[2-[6-(3-chloro-5-fluorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
PubChem CID56683903
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC Name[2-[6-(3-chloro-5-fluorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
SMILESCc1cc(-c2cc(F)cc(Cl)c2)ncc1C1CCCN1C(=O)c1cnccn1
InChIInChI=1S/C21H18ClFN4O/c1-13-7-18(14-8-15(22)10-16(23)9-14)26-11-17(13)20-3-2-6-27(20)21(28)19-12-24-4-5-25-19/h4-5,7-12,20H,2-3,6H2,1H3
InChIKeyQNPYBAHSSMSVTI-UHFFFAOYSA-N
XLogP4.62
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[6-(3-chloro-5-fluorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [2-[6-(3-chloro-5-fluorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone (CID 56683903) is [2-[6-(3-chloro-5-fluorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [2-[6-(3-chloro-5-fluorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [2-[6-(3-chloro-5-fluorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone is Cc1cc(-c2cc(F)cc(Cl)c2)ncc1C1CCCN1C(=O)c1cnccn1.
What is the InChIKey of [2-[6-(3-chloro-5-fluorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is QNPYBAHSSMSVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O/c1-13-7-18(14-8-15(22)10-16(23)9-14)26-11-17(13)20-3-2-6-27(20)21(28)19-12-24-4-5-25-19/h4-5,7-12,20H,2-3,6H2,1H3.
What are the key properties of [2-[6-(3-chloro-5-fluorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
[2-[6-(3-chloro-5-fluorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 396.85 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(3-chloro-5-fluorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 56683903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).