5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide

C22H19F3N6O2 — CID 118092890

IUPAC5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C(=O)NC3CCNC3=O)nc2)c1
InChIInChI=1S/C22H19F3N6O2/c1-12-8-14(10-15(9-12)29-21-27-7-5-18(31-21)22(23,24)25)13-2-3-16(28-11-13)20(33)30-17-4-6-26-19(17)32/h2-3,5,7-11,17H,4,6H2,1H3,(H,26,32)(H,30,33)(H,27,29,31)
InChIKeyJACCBVPUJISYBX-UHFFFAOYSA-N
MW456.43 g/mol
LogP3.23
Rot. Bonds5

About 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide

5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide (PubChem CID 118092890) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide
PubChem CID118092890
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C(=O)NC3CCNC3=O)nc2)c1
InChIInChI=1S/C22H19F3N6O2/c1-12-8-14(10-15(9-12)29-21-27-7-5-18(31-21)22(23,24)25)13-2-3-16(28-11-13)20(33)30-17-4-6-26-19(17)32/h2-3,5,7-11,17H,4,6H2,1H3,(H,26,32)(H,30,33)(H,27,29,31)
InChIKeyJACCBVPUJISYBX-UHFFFAOYSA-N
XLogP3.23
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methoxyazetidin-1-yl)-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone
CID 118093062
N-ethyl-N-methyl-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide
CID 118092667
6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methanone
CID 118092727
methyl 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate
CID 118103404
N-methyl-N-[2-(methylamino)-2-oxoethyl]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide
CID 118092884
(2S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid
CID 72705402
(2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid
CID 135221211
[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]-(1-oxo-1,4-thiazepan-4-yl)methanone
CID 118092745
1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-ol
CID 118092822
5-[[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]methyl]pyrrolidin-2-one
CID 118092712
[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrimidin-2-yl] (2S)-pyrrolidine-2-carboxylate
CID 118126888
1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethanol
CID 118093033

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide?
The IUPAC name of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide (CID 118092890) is 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide?
The canonical SMILES for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C(=O)NC3CCNC3=O)nc2)c1.
What is the InChIKey of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide?
The InChIKey is JACCBVPUJISYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-12-8-14(10-15(9-12)29-21-27-7-5-18(31-21)22(23,24)25)13-2-3-16(28-11-13)20(33)30-17-4-6-26-19(17)32/h2-3,5,7-11,17H,4,6H2,1H3,(H,26,32)(H,30,33)(H,27,29,31).
What are the key properties of 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide?
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide has a molecular weight of 456.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-oxopyrrolidin-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 118092890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).