N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride

C17H25ClFN3O2 — CID 119483613

IUPACN-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)CC(=O)Nc1ccc(C(=O)N2CCC(CN)C2)cc1F.Cl
InChIInChI=1S/C17H24FN3O2.ClH/c1-11(2)7-16(22)20-15-4-3-13(8-14(15)18)17(23)21-6-5-12(9-19)10-21;/h3-4,8,11-12H,5-7,9-10,19H2,1-2H3,(H,20,22);1H
InChIKeyGNXTVIDFVJXPQV-UHFFFAOYSA-N
MW357.86 g/mol
LogP2.65
Rot. Bonds5

About N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride

N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride (PubChem CID 119483613) has the molecular formula C17H25ClFN3O2 and a molecular weight of 357.86 g/mol. Its IUPAC name is N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
PubChem CID119483613
Molecular FormulaC17H25ClFN3O2
Molecular Weight357.86 g/mol
Exact Mass357.16
IUPAC NameN-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)CC(=O)Nc1ccc(C(=O)N2CCC(CN)C2)cc1F.Cl
InChIInChI=1S/C17H24FN3O2.ClH/c1-11(2)7-16(22)20-15-4-3-13(8-14(15)18)17(23)21-6-5-12(9-19)10-21;/h3-4,8,11-12H,5-7,9-10,19H2,1-2H3,(H,20,22);1H
InChIKeyGNXTVIDFVJXPQV-UHFFFAOYSA-N
XLogP2.65
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-fluoro-4-[3-(methylamino)piperidine-1-carbonyl]phenyl]-3-methylbutanamide
CID 119488057
N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
CID 120655767
(3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 120978850
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692
[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81284200
3-methyl-N-[2-methyl-4-[3-(methylamino)piperidine-1-carbonyl]phenyl]butanamide;hydrochloride
CID 119493105
N-[2-(aminomethyl)cyclopentyl]-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 119600964
N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 119382331
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119483346
N-[(2S)-1-aminopropan-2-yl]-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 120506377
3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide
CID 119449903
N-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide
CID 97079437

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride (CID 119483613) is N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride is CC(C)CC(=O)Nc1ccc(C(=O)N2CCC(CN)C2)cc1F.Cl.
What is the InChIKey of N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride?
The InChIKey is GNXTVIDFVJXPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2.ClH/c1-11(2)7-16(22)20-15-4-3-13(8-14(15)18)17(23)21-6-5-12(9-19)10-21;/h3-4,8,11-12H,5-7,9-10,19H2,1-2H3,(H,20,22);1H.
What are the key properties of N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride?
N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride has a molecular weight of 357.86 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119483613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).