N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide;hydrochloride

C18H18ClF6N5O — CID 140738793

IUPACN-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCC1NC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)F)CC1F.Cl
InChIInChI=1S/C18H17F6N5O.ClH/c1-8-12(19)3-14(29-8)16(30)26-4-9-2-13(25-7-11(9)15(20)21)10-5-27-17(28-6-10)18(22,23)24;/h2,5-8,12,14-15,29H,3-4H2,1H3,(H,26,30);1H
InChIKeyXUEHATOGUQOOMU-UHFFFAOYSA-N
MW469.82 g/mol
LogP3.62
Rot. Bonds5

About N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide;hydrochloride

N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 140738793) has the molecular formula C18H18ClF6N5O and a molecular weight of 469.82 g/mol. Its IUPAC name is N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID140738793
Molecular FormulaC18H18ClF6N5O
Molecular Weight469.82 g/mol
Exact Mass469.11
IUPAC NameN-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCC1NC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)F)CC1F.Cl
InChIInChI=1S/C18H17F6N5O.ClH/c1-8-12(19)3-14(29-8)16(30)26-4-9-2-13(25-7-11(9)15(20)21)10-5-27-17(28-6-10)18(22,23)24;/h2,5-8,12,14-15,29H,3-4H2,1H3,(H,26,30);1H
InChIKeyXUEHATOGUQOOMU-UHFFFAOYSA-N
XLogP3.62
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.82
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R,5R)-4-fluoro-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 134249040
1-[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-N-methylmethanamine
CID 162613421
(2S,4R,5S)-N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide
CID 122490242
(2S)-N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide;1-fluoro-4-methylbenzene;formaldehyde
CID 145136426
N-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 144826437
N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]ethenamine
CID 167095431
(2S,4R,5S)-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-1-pyridin-4-ylsulfonylpyrrolidine-2-carboxamide
CID 122534010
(2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 137409504
(4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 139443833
tert-butyl (2R,3R,5R)-3-fluoro-2-methyl-5-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 134249005
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122490005
N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122514907

Frequently Asked Questions

What is the IUPAC name of N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide;hydrochloride (CID 140738793) is N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide;hydrochloride is CC1NC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)F)CC1F.Cl.
What is the InChIKey of N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is XUEHATOGUQOOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N5O.ClH/c1-8-12(19)3-14(29-8)16(30)26-4-9-2-13(25-7-11(9)15(20)21)10-5-27-17(28-6-10)18(22,23)24;/h2,5-8,12,14-15,29H,3-4H2,1H3,(H,26,30);1H.
What are the key properties of N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide;hydrochloride?
N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 469.82 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-5-methylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 140738793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).