2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride

C17H24ClF2N3O3 — CID 120947312

IUPAC2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCC1CNCC1O.Cl
InChIInChI=1S/C17H23F2N3O3.ClH/c1-9(2)15(17(25)21-7-10-6-20-8-13(10)23)22-16(24)14-11(18)4-3-5-12(14)19;/h3-5,9-10,13,15,20,23H,6-8H2,1-2H3,(H,21,25)(H,22,24);1H/t10?,13?,15-;/m0./s1
InChIKeyBKRQUZFGWQKVEK-IWZQORFDSA-N
MW391.85 g/mol
LogP0.84
Rot. Bonds6

About 2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride

2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride (PubChem CID 120947312) has the molecular formula C17H24ClF2N3O3 and a molecular weight of 391.85 g/mol. Its IUPAC name is 2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
PubChem CID120947312
Molecular FormulaC17H24ClF2N3O3
Molecular Weight391.85 g/mol
Exact Mass391.15
IUPAC Name2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCC1CNCC1O.Cl
InChIInChI=1S/C17H23F2N3O3.ClH/c1-9(2)15(17(25)21-7-10-6-20-8-13(10)23)22-16(24)14-11(18)4-3-5-12(14)19;/h3-5,9-10,13,15,20,23H,6-8H2,1-2H3,(H,21,25)(H,22,24);1H/t10?,13?,15-;/m0./s1
InChIKeyBKRQUZFGWQKVEK-IWZQORFDSA-N
XLogP0.84
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 120943433
N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 120944367
2,6-difluoro-N-[(2R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide
CID 34747399
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide
CID 34747404
N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide;hydrochloride
CID 119508620
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 30600780
2,6-difluoro-N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 97012243
2,6-difluoro-N-[3-methyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]benzamide
CID 46561548
2-bromo-6-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120944140
N-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 120656555
N-[1-(dicyclopropylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 86920575
5-[[2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
CID 119234490

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride?
The IUPAC name of 2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride (CID 120947312) is 2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride?
The canonical SMILES for 2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride is CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCC1CNCC1O.Cl.
What is the InChIKey of 2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride?
The InChIKey is BKRQUZFGWQKVEK-IWZQORFDSA-N. The full InChI is InChI=1S/C17H23F2N3O3.ClH/c1-9(2)15(17(25)21-7-10-6-20-8-13(10)23)22-16(24)14-11(18)4-3-5-12(14)19;/h3-5,9-10,13,15,20,23H,6-8H2,1-2H3,(H,21,25)(H,22,24);1H/t10?,13?,15-;/m0./s1.
What are the key properties of 2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride?
2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride has a molecular weight of 391.85 g/mol, XLogP of 0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 120947312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).