(4-chloro-2,3-difluorophenyl)-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone

C15H13ClF2N4O — CID 166278451

IUPAC(4-chloro-2,3-difluorophenyl)-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(F)c1F)N1CCC(Nc2ncccn2)C1
InChIInChI=1S/C15H13ClF2N4O/c16-11-3-2-10(12(17)13(11)18)14(23)22-7-4-9(8-22)21-15-19-5-1-6-20-15/h1-3,5-6,9H,4,7-8H2,(H,19,20,21)
InChIKeyHXAJMHYWLUUWBC-UHFFFAOYSA-N
MW338.75 g/mol
LogP2.73
Rot. Bonds3

About (4-chloro-2,3-difluorophenyl)-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone

(4-chloro-2,3-difluorophenyl)-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone (PubChem CID 166278451) has the molecular formula C15H13ClF2N4O and a molecular weight of 338.75 g/mol. Its IUPAC name is (4-chloro-2,3-difluorophenyl)-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2,3-difluorophenyl)-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone
PubChem CID166278451
Molecular FormulaC15H13ClF2N4O
Molecular Weight338.75 g/mol
Exact Mass338.07
IUPAC Name(4-chloro-2,3-difluorophenyl)-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(F)c1F)N1CCC(Nc2ncccn2)C1
InChIInChI=1S/C15H13ClF2N4O/c16-11-3-2-10(12(17)13(11)18)14(23)22-7-4-9(8-22)21-15-19-5-1-6-20-15/h1-3,5-6,9H,4,7-8H2,(H,19,20,21)
InChIKeyHXAJMHYWLUUWBC-UHFFFAOYSA-N
XLogP2.73
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
CID 121020964
(3-chloro-2-fluorophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 81265224
[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 133404509
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate
CID 18469248
(5-chloroquinolin-8-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119491888
[(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 167941064
3-[(3-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylic acid
CID 154499566
1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one
CID 176934296
(2,5-dichlorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413676
(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylic acid
CID 175114110
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
CID 81264813

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,3-difluorophenyl)-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-2,3-difluorophenyl)-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone (CID 166278451) is (4-chloro-2,3-difluorophenyl)-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2,3-difluorophenyl)-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-2,3-difluorophenyl)-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone is O=C(c1ccc(Cl)c(F)c1F)N1CCC(Nc2ncccn2)C1.
What is the InChIKey of (4-chloro-2,3-difluorophenyl)-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone?
The InChIKey is HXAJMHYWLUUWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N4O/c16-11-3-2-10(12(17)13(11)18)14(23)22-7-4-9(8-22)21-15-19-5-1-6-20-15/h1-3,5-6,9H,4,7-8H2,(H,19,20,21).
What are the key properties of (4-chloro-2,3-difluorophenyl)-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone?
(4-chloro-2,3-difluorophenyl)-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone has a molecular weight of 338.75 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,3-difluorophenyl)-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166278451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).