2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide

C18H21F4N5O — CID 145136742

IUPAC2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
SMILESCC1CCC(C)N1.O=CNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F
InChIInChI=1S/C12H8F4N4O.C6H13N/c13-9-5-18-10(1-7(9)2-17-6-21)8-3-19-11(20-4-8)12(14,15)16;1-5-3-4-6(2)7-5/h1,3-6H,2H2,(H,17,21);5-7H,3-4H2,1-2H3
InChIKeyGYWACSQNWXBWBN-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.09
Rot. Bonds4

About 2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide

2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide (PubChem CID 145136742) has the molecular formula C18H21F4N5O and a molecular weight of 399.39 g/mol. Its IUPAC name is 2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide.

Molecular Properties

Compound Name2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
PubChem CID145136742
Molecular FormulaC18H21F4N5O
Molecular Weight399.39 g/mol
Exact Mass399.17
IUPAC Name2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
SMILESCC1CCC(C)N1.O=CNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F
InChIInChI=1S/C12H8F4N4O.C6H13N/c13-9-5-18-10(1-7(9)2-17-6-21)8-3-19-11(20-4-8)12(14,15)16;1-5-3-4-6(2)7-5/h1,3-6H,2H2,(H,17,21);5-7H,3-4H2,1-2H3
InChIKeyGYWACSQNWXBWBN-UHFFFAOYSA-N
XLogP3.09
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 122489027
N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 145136522
N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide;(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine
CID 145136645
N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
CID 154502435
tert-butyl 2,5-dimethylpyrrolidine-1-carboxylate;N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 145136444
(2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 137409504
(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide
CID 145136751
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
N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]formamide;1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine
CID 144826363
N-[[5-fluoro-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4-pyridinyl]methyl]formamide
CID 145136530
tert-butyl (2S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 139563945

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide?
The IUPAC name of 2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide (CID 145136742) is 2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide.
What is the SMILES notation for 2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide?
The canonical SMILES for 2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide is CC1CCC(C)N1.O=CNCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.
What is the InChIKey of 2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide?
The InChIKey is GYWACSQNWXBWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N4O.C6H13N/c13-9-5-18-10(1-7(9)2-17-6-21)8-3-19-11(20-4-8)12(14,15)16;1-5-3-4-6(2)7-5/h1,3-6H,2H2,(H,17,21);5-7H,3-4H2,1-2H3.
What are the key properties of 2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide?
2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide has a molecular weight of 399.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide is sourced from PubChem (CID 145136742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).