1-(4,6-diamino-3-chloro-2-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide

C13H18ClFN4O — CID 103552707

IUPAC1-(4,6-diamino-3-chloro-2-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)C1CCCN1c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C13H18ClFN4O/c1-18(2)13(20)9-4-3-5-19(9)12-8(17)6-7(16)10(14)11(12)15/h6,9H,3-5,16-17H2,1-2H3
InChIKeyOJCUNJBMNXRVJP-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.70
Rot. Bonds2

About 1-(4,6-diamino-3-chloro-2-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide

1-(4,6-diamino-3-chloro-2-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 103552707) has the molecular formula C13H18ClFN4O and a molecular weight of 300.77 g/mol. Its IUPAC name is 1-(4,6-diamino-3-chloro-2-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4,6-diamino-3-chloro-2-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID103552707
Molecular FormulaC13H18ClFN4O
Molecular Weight300.77 g/mol
Exact Mass300.12
IUPAC Name1-(4,6-diamino-3-chloro-2-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)C1CCCN1c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C13H18ClFN4O/c1-18(2)13(20)9-4-3-5-19(9)12-8(17)6-7(16)10(14)11(12)15/h6,9H,3-5,16-17H2,1-2H3
InChIKeyOJCUNJBMNXRVJP-UHFFFAOYSA-N
XLogP1.70
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidine-2-carboxamide
CID 103552483
(2S)-1-(4,5-diamino-2-chlorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 129391550
1-(2-amino-5-bromo-4-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 116735536
1-(5-amino-3-chloro-2-pyridinyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 114046115
1-(2-amino-3-chlorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 104834158
1-(3-aminoquinolin-4-yl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 103962898
(2R)-1-(3-amino-4-pyridinyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 93173237
1-(4-aminophenyl)-N,N-dimethylpiperidine-2-carboxamide
CID 89155190
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134032254
1-(3-amino-4-fluorobenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 43575377
1-(3-amino-5-sulfamoylphenyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 60988372
1-[4-(aminomethyl)-2-methylphenyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 54934284

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-diamino-3-chloro-2-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(4,6-diamino-3-chloro-2-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide (CID 103552707) is 1-(4,6-diamino-3-chloro-2-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4,6-diamino-3-chloro-2-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4,6-diamino-3-chloro-2-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)C(=O)C1CCCN1c1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 1-(4,6-diamino-3-chloro-2-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is OJCUNJBMNXRVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN4O/c1-18(2)13(20)9-4-3-5-19(9)12-8(17)6-7(16)10(14)11(12)15/h6,9H,3-5,16-17H2,1-2H3.
What are the key properties of 1-(4,6-diamino-3-chloro-2-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide?
1-(4,6-diamino-3-chloro-2-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 300.77 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-diamino-3-chloro-2-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 103552707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).