2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-piperidin-4-yl-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide

C30H29F3N6O2 — CID 21345728

IUPAC2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-piperidin-4-yl-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
SMILESCC(Nc1nccc(-c2cc(C(=O)NC3CCNCC3)c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C30H29F3N6O2/c1-18(19-6-3-2-4-7-19)36-29-35-15-12-25(38-29)23-17-24(27(40)37-22-10-13-34-14-11-22)28(41)39-26(23)20-8-5-9-21(16-20)30(31,32)33/h2-9,12,15-18,22,34H,10-11,13-14H2,1H3,(H,37,40)(H,39,41)(H,35,36,38)
InChIKeyXJBGABPEDJIGKN-UHFFFAOYSA-N
MW562.60 g/mol
LogP5.17
Rot. Bonds7

About 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-piperidin-4-yl-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide

2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-piperidin-4-yl-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide (PubChem CID 21345728) has the molecular formula C30H29F3N6O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-piperidin-4-yl-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-piperidin-4-yl-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
PubChem CID21345728
Molecular FormulaC30H29F3N6O2
Molecular Weight562.60 g/mol
Exact Mass562.23
IUPAC Name2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-piperidin-4-yl-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
SMILESCC(Nc1nccc(-c2cc(C(=O)NC3CCNCC3)c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C30H29F3N6O2/c1-18(19-6-3-2-4-7-19)36-29-35-15-12-25(38-29)23-17-24(27(40)37-22-10-13-34-14-11-22)28(41)39-26(23)20-8-5-9-21(16-20)30(31,32)33/h2-9,12,15-18,22,34H,10-11,13-14H2,1H3,(H,37,40)(H,39,41)(H,35,36,38)
InChIKeyXJBGABPEDJIGKN-UHFFFAOYSA-N
XLogP5.17
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

FK-3453
CID 52939114
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
4-(4-Fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-YL)-2-piperidin-4-YL-1,2-dihydro-3H-pyrazol-3-one
CID 5326958
Type II inhibitor, 2
CID 11518032
Aminopyrimidine amide, 13d
CID 16118739
4-Pyrimidinecarboxamide,2-amino-6-(3-methylphenyl)-n-(2-pyridinylmethyl)-
CID 44520948
4-Pyrimidinecarboxamide,2-amino-6-(3-methylphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520961
1-Benzyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89795319
N-(3,5-bis(trifluoromethyl) phenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A8)
CID 76401488
Dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium
CID 24916922
2-[Benzyl-[3-(2-methanimidoyl-6-propylpyrimidin-4-yl)-5-(trifluoromethyl)benzoyl]amino]ethyl-dimethylazanium
CID 72200268

Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-piperidin-4-yl-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
The IUPAC name of 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-piperidin-4-yl-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide (CID 21345728) is 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-piperidin-4-yl-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-piperidin-4-yl-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-piperidin-4-yl-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide is CC(Nc1nccc(-c2cc(C(=O)NC3CCNCC3)c(=O)[nH]c2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-piperidin-4-yl-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
The InChIKey is XJBGABPEDJIGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2/c1-18(19-6-3-2-4-7-19)36-29-35-15-12-25(38-29)23-17-24(27(40)37-22-10-13-34-14-11-22)28(41)39-26(23)20-8-5-9-21(16-20)30(31,32)33/h2-9,12,15-18,22,34H,10-11,13-14H2,1H3,(H,37,40)(H,39,41)(H,35,36,38).
What are the key properties of 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-piperidin-4-yl-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-piperidin-4-yl-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide has a molecular weight of 562.60 g/mol, XLogP of 5.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-N-piperidin-4-yl-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 21345728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).