[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-[1-(2,2-difluoroethyl)pyrrol-2-yl]methanone

C13H19F2N3O — CID 114610630

IUPAC[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-[1-(2,2-difluoroethyl)pyrrol-2-yl]methanone
SMILESCC1CC(CN)CN1C(=O)c1cccn1CC(F)F
InChIInChI=1S/C13H19F2N3O/c1-9-5-10(6-16)7-18(9)13(19)11-3-2-4-17(11)8-12(14)15/h2-4,9-10,12H,5-8,16H2,1H3
InChIKeyZCHZOVHXKKQBCB-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.56
Rot. Bonds4

About [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-[1-(2,2-difluoroethyl)pyrrol-2-yl]methanone

[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-[1-(2,2-difluoroethyl)pyrrol-2-yl]methanone (PubChem CID 114610630) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-[1-(2,2-difluoroethyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-[1-(2,2-difluoroethyl)pyrrol-2-yl]methanone
PubChem CID114610630
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-[1-(2,2-difluoroethyl)pyrrol-2-yl]methanone
SMILESCC1CC(CN)CN1C(=O)c1cccn1CC(F)F
InChIInChI=1S/C13H19F2N3O/c1-9-5-10(6-16)7-18(9)13(19)11-3-2-4-17(11)8-12(14)15/h2-4,9-10,12H,5-8,16H2,1H3
InChIKeyZCHZOVHXKKQBCB-UHFFFAOYSA-N
XLogP1.56
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-[1-(2,2-difluoroethyl)pyrrol-2-yl]methanone?
The IUPAC name of [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-[1-(2,2-difluoroethyl)pyrrol-2-yl]methanone (CID 114610630) is [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-[1-(2,2-difluoroethyl)pyrrol-2-yl]methanone.
What is the SMILES notation for [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-[1-(2,2-difluoroethyl)pyrrol-2-yl]methanone?
The canonical SMILES for [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-[1-(2,2-difluoroethyl)pyrrol-2-yl]methanone is CC1CC(CN)CN1C(=O)c1cccn1CC(F)F.
What is the InChIKey of [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-[1-(2,2-difluoroethyl)pyrrol-2-yl]methanone?
The InChIKey is ZCHZOVHXKKQBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O/c1-9-5-10(6-16)7-18(9)13(19)11-3-2-4-17(11)8-12(14)15/h2-4,9-10,12H,5-8,16H2,1H3.
What are the key properties of [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-[1-(2,2-difluoroethyl)pyrrol-2-yl]methanone?
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-[1-(2,2-difluoroethyl)pyrrol-2-yl]methanone has a molecular weight of 271.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-[1-(2,2-difluoroethyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 114610630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).