2-[(2-methoxypyrimidin-4-yl)methylamino]-N-[3-[(1-methylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C25H27F3N6O3 — CID 22498919

IUPAC2-[(2-methoxypyrimidin-4-yl)methylamino]-N-[3-[(1-methylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCOc1nccc(CNc2ncccc2C(=O)Nc2cc(OCC3CCCN3C)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H27F3N6O3/c1-34-10-4-5-19(34)15-37-20-12-16(25(26,27)28)11-18(13-20)32-23(35)21-6-3-8-29-22(21)31-14-17-7-9-30-24(33-17)36-2/h3,6-9,11-13,19H,4-5,10,14-15H2,1-2H3,(H,29,31)(H,32,35)
InChIKeyPBQJJAHKRCQRSU-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.24
Rot. Bonds9

About 2-[(2-methoxypyrimidin-4-yl)methylamino]-N-[3-[(1-methylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-[(2-methoxypyrimidin-4-yl)methylamino]-N-[3-[(1-methylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 22498919) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 2-[(2-methoxypyrimidin-4-yl)methylamino]-N-[3-[(1-methylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2-methoxypyrimidin-4-yl)methylamino]-N-[3-[(1-methylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID22498919
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC Name2-[(2-methoxypyrimidin-4-yl)methylamino]-N-[3-[(1-methylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCOc1nccc(CNc2ncccc2C(=O)Nc2cc(OCC3CCCN3C)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H27F3N6O3/c1-34-10-4-5-19(34)15-37-20-12-16(25(26,27)28)11-18(13-20)32-23(35)21-6-3-8-29-22(21)31-14-17-7-9-30-24(33-17)36-2/h3,6-9,11-13,19H,4-5,10,14-15H2,1-2H3,(H,29,31)(H,32,35)
InChIKeyPBQJJAHKRCQRSU-UHFFFAOYSA-N
XLogP4.24
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-methoxy-5-(trifluoromethyl)phenyl]-2-[[2-(methylamino)pyrimidin-4-yl]methylamino]pyridine-3-carboxamide;1-methylpyrrolidine
CID 142853179
2-chloro-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 87108890
2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-[[(2S)-oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-[[(2R)-oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 158690472
2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 59997001
N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 87959098
2-[(2-morpholin-4-yl-4-pyridinyl)methylamino]-N-[3-(1-pyrrolidin-2-ylethoxy)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 22498960
N-[3-[[2-(dimethylamino)acetyl]amino]-4-prop-1-en-2-ylphenyl]-2-[(2-methoxypyrimidin-4-yl)methylamino]pyridine-3-carboxamide
CID 89089500
tert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 22249195
2-[(2-methoxyphenyl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23632370
tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 87108248
N-[4-[2-(1-methylpiperidin-4-yl)propan-2-yl]phenyl]-2-(pyrimidin-4-ylmethylamino)pyridine-3-carboxamide
CID 22498887
2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
CID 22249252

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxypyrimidin-4-yl)methylamino]-N-[3-[(1-methylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(2-methoxypyrimidin-4-yl)methylamino]-N-[3-[(1-methylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 22498919) is 2-[(2-methoxypyrimidin-4-yl)methylamino]-N-[3-[(1-methylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2-methoxypyrimidin-4-yl)methylamino]-N-[3-[(1-methylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(2-methoxypyrimidin-4-yl)methylamino]-N-[3-[(1-methylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is COc1nccc(CNc2ncccc2C(=O)Nc2cc(OCC3CCCN3C)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[(2-methoxypyrimidin-4-yl)methylamino]-N-[3-[(1-methylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is PBQJJAHKRCQRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-34-10-4-5-19(34)15-37-20-12-16(25(26,27)28)11-18(13-20)32-23(35)21-6-3-8-29-22(21)31-14-17-7-9-30-24(33-17)36-2/h3,6-9,11-13,19H,4-5,10,14-15H2,1-2H3,(H,29,31)(H,32,35).
What are the key properties of 2-[(2-methoxypyrimidin-4-yl)methylamino]-N-[3-[(1-methylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-[(2-methoxypyrimidin-4-yl)methylamino]-N-[3-[(1-methylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 516.52 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxypyrimidin-4-yl)methylamino]-N-[3-[(1-methylpyrrolidin-2-yl)methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 22498919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).