[2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone

C18H17ClFN5O — CID 154847090

IUPAC[2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone
SMILESCC1(Cc2ccc(F)c(Cl)c2)CCCN1C(=O)c1cn2cnnc2cn1
InChIInChI=1S/C18H17ClFN5O/c1-18(8-12-3-4-14(20)13(19)7-12)5-2-6-25(18)17(26)15-10-24-11-22-23-16(24)9-21-15/h3-4,7,9-11H,2,5-6,8H2,1H3
InChIKeyNREUPDQQLWMYAS-UHFFFAOYSA-N
MW373.82 g/mol
LogP3.15
Rot. Bonds3

About [2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone

[2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone (PubChem CID 154847090) has the molecular formula C18H17ClFN5O and a molecular weight of 373.82 g/mol. Its IUPAC name is [2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone.

Molecular Properties

Compound Name[2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone
PubChem CID154847090
Molecular FormulaC18H17ClFN5O
Molecular Weight373.82 g/mol
Exact Mass373.11
IUPAC Name[2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone
SMILESCC1(Cc2ccc(F)c(Cl)c2)CCCN1C(=O)c1cn2cnnc2cn1
InChIInChI=1S/C18H17ClFN5O/c1-18(8-12-3-4-14(20)13(19)7-12)5-2-6-25(18)17(26)15-10-24-11-22-23-16(24)9-21-15/h3-4,7,9-11H,2,5-6,8H2,1H3
InChIKeyNREUPDQQLWMYAS-UHFFFAOYSA-N
XLogP3.15
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone?
The IUPAC name of [2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone (CID 154847090) is [2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone.
What is the SMILES notation for [2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone?
The canonical SMILES for [2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone is CC1(Cc2ccc(F)c(Cl)c2)CCCN1C(=O)c1cn2cnnc2cn1.
What is the InChIKey of [2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone?
The InChIKey is NREUPDQQLWMYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O/c1-18(8-12-3-4-14(20)13(19)7-12)5-2-6-25(18)17(26)15-10-24-11-22-23-16(24)9-21-15/h3-4,7,9-11H,2,5-6,8H2,1H3.
What are the key properties of [2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone?
[2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone has a molecular weight of 373.82 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrrolidin-1-yl]-([1,2,4]triazolo[4,3-a]pyrazin-6-yl)methanone is sourced from PubChem (CID 154847090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).