1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-(2-methoxy-3-pyridinyl)ethanone

C25H18F5N5O2 — CID 149415288

IUPAC1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-(2-methoxy-3-pyridinyl)ethanone
SMILESCOc1ncccc1CC(=O)c1cc(NCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H18F5N5O2/c1-37-24-14(3-2-6-32-24)8-21(36)20-10-22(33-12-15-4-5-18(26)9-19(15)27)35-23(34-20)16-7-17(13-31-11-16)25(28,29)30/h2-7,9-11,13H,8,12H2,1H3,(H,33,34,35)
InChIKeyYSBBUTWEKSHUKY-UHFFFAOYSA-N
MW515.44 g/mol
LogP5.28
Rot. Bonds8

About 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-(2-methoxy-3-pyridinyl)ethanone

1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-(2-methoxy-3-pyridinyl)ethanone (PubChem CID 149415288) has the molecular formula C25H18F5N5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-(2-methoxy-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-(2-methoxy-3-pyridinyl)ethanone
PubChem CID149415288
Molecular FormulaC25H18F5N5O2
Molecular Weight515.44 g/mol
Exact Mass515.14
IUPAC Name1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-(2-methoxy-3-pyridinyl)ethanone
SMILESCOc1ncccc1CC(=O)c1cc(NCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H18F5N5O2/c1-37-24-14(3-2-6-32-24)8-21(36)20-10-22(33-12-15-4-5-18(26)9-19(15)27)35-23(34-20)16-7-17(13-31-11-16)25(28,29)30/h2-7,9-11,13H,8,12H2,1H3,(H,33,34,35)
InChIKeyYSBBUTWEKSHUKY-UHFFFAOYSA-N
XLogP5.28
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-N-[4-(2-amino-6-methoxy-4-pyridinyl)-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 68184638
Pyrimidine-4-carboxamide, 73
CID 44520950
Pyrimidine-4-carboxamide, 77
CID 44520952
Pyrimidine-4-carboxamide, 74
CID 44520963
Pyrimidine-4-carboxamide, 78
CID 44520965
N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]-2-pyridin-3-ylacetamide
CID 59509147
US10927111, Example 68
CID 155253651
US10927111, Example 69
CID 155253725
N-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)-5-phenylpyrimidine-4-carboxamide
CID 118715606
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-oxazol-5-yl]-N-pyrimidin-4-ylpyrimidin-2-amine
CID 155540794
[4-(7-Methoxypyrido[2,3-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466587
6-[4-(4-Fluorophenoxy)phenyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyridine-2-carboxamide
CID 56943117

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-(2-methoxy-3-pyridinyl)ethanone?
The IUPAC name of 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-(2-methoxy-3-pyridinyl)ethanone (CID 149415288) is 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-(2-methoxy-3-pyridinyl)ethanone.
What is the SMILES notation for 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-(2-methoxy-3-pyridinyl)ethanone?
The canonical SMILES for 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-(2-methoxy-3-pyridinyl)ethanone is COc1ncccc1CC(=O)c1cc(NCc2ccc(F)cc2F)nc(-c2cncc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-(2-methoxy-3-pyridinyl)ethanone?
The InChIKey is YSBBUTWEKSHUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5N5O2/c1-37-24-14(3-2-6-32-24)8-21(36)20-10-22(33-12-15-4-5-18(26)9-19(15)27)35-23(34-20)16-7-17(13-31-11-16)25(28,29)30/h2-7,9-11,13H,8,12H2,1H3,(H,33,34,35).
What are the key properties of 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-(2-methoxy-3-pyridinyl)ethanone?
1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-(2-methoxy-3-pyridinyl)ethanone has a molecular weight of 515.44 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2,4-difluorophenyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-(2-methoxy-3-pyridinyl)ethanone is sourced from PubChem (CID 149415288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).