2-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methoxypyrimidin-5-amine

C15H15F3N4O — CID 146388285

IUPAC2-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methoxypyrimidin-5-amine
SMILESCONc1cnc(N2CC(F)(F)CC2c2cccc(F)c2)nc1
InChIInChI=1S/C15H15F3N4O/c1-23-21-12-7-19-14(20-8-12)22-9-15(17,18)6-13(22)10-3-2-4-11(16)5-10/h2-5,7-8,13,21H,6,9H2,1H3
InChIKeyNEZOALZWNGGPBH-UHFFFAOYSA-N
MW324.31 g/mol
LogP3.18
Rot. Bonds4

About 2-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methoxypyrimidin-5-amine

2-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methoxypyrimidin-5-amine (PubChem CID 146388285) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methoxypyrimidin-5-amine.

Molecular Properties

Compound Name2-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methoxypyrimidin-5-amine
PubChem CID146388285
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name2-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methoxypyrimidin-5-amine
SMILESCONc1cnc(N2CC(F)(F)CC2c2cccc(F)c2)nc1
InChIInChI=1S/C15H15F3N4O/c1-23-21-12-7-19-14(20-8-12)22-9-15(17,18)6-13(22)10-3-2-4-11(16)5-10/h2-5,7-8,13,21H,6,9H2,1H3
InChIKeyNEZOALZWNGGPBH-UHFFFAOYSA-N
XLogP3.18
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]carbamate
CID 56944663
5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 56943889
N-tert-butyl-5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500241
2-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 156774048
2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-5-amine
CID 146380893
(3S,5R)-5-(3-fluorophenyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-ol
CID 100710239
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methoxypropan-1-one
CID 136578063
N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4,4-difluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 90404017
(3S,5R)-1-(5-chloro-2-pyridinyl)-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480765
N-[6-[2-(3-fluorophenyl)-4,4-dimethylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyacetamide
CID 123544334
(3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480535
[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
CID 129481668

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methoxypyrimidin-5-amine?
The IUPAC name of 2-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methoxypyrimidin-5-amine (CID 146388285) is 2-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methoxypyrimidin-5-amine.
What is the SMILES notation for 2-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methoxypyrimidin-5-amine?
The canonical SMILES for 2-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methoxypyrimidin-5-amine is CONc1cnc(N2CC(F)(F)CC2c2cccc(F)c2)nc1.
What is the InChIKey of 2-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methoxypyrimidin-5-amine?
The InChIKey is NEZOALZWNGGPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-23-21-12-7-19-14(20-8-12)22-9-15(17,18)6-13(22)10-3-2-4-11(16)5-10/h2-5,7-8,13,21H,6,9H2,1H3.
What are the key properties of 2-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methoxypyrimidin-5-amine?
2-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methoxypyrimidin-5-amine has a molecular weight of 324.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methoxypyrimidin-5-amine is sourced from PubChem (CID 146388285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).