2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide

C29H29F4N5O3 — CID 25217123

IUPAC2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
SMILESCOc1cc(CN(C)C)cc(-c2cnc3nc(-c4ccc(F)c(C(F)(F)F)c4)n(CC(=O)NC(C)C)c(=O)c3c2)c1
InChIInChI=1S/C29H29F4N5O3/c1-16(2)35-25(39)15-38-27(18-6-7-24(30)23(12-18)29(31,32)33)36-26-22(28(38)40)11-20(13-34-26)19-8-17(14-37(3)4)9-21(10-19)41-5/h6-13,16H,14-15H2,1-5H3,(H,35,39)
InChIKeyHWRFDYLJXXJHNM-UHFFFAOYSA-N
MW571.58 g/mol
LogP4.88
Rot. Bonds8

About 2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide

2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide (PubChem CID 25217123) has the molecular formula C29H29F4N5O3 and a molecular weight of 571.58 g/mol. Its IUPAC name is 2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
PubChem CID25217123
Molecular FormulaC29H29F4N5O3
Molecular Weight571.58 g/mol
Exact Mass571.22
IUPAC Name2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
SMILESCOc1cc(CN(C)C)cc(-c2cnc3nc(-c4ccc(F)c(C(F)(F)F)c4)n(CC(=O)NC(C)C)c(=O)c3c2)c1
InChIInChI=1S/C29H29F4N5O3/c1-16(2)35-25(39)15-38-27(18-6-7-24(30)23(12-18)29(31,32)33)36-26-22(28(38)40)11-20(13-34-26)19-8-17(14-37(3)4)9-21(10-19)41-5/h6-13,16H,14-15H2,1-5H3,(H,35,39)
InChIKeyHWRFDYLJXXJHNM-UHFFFAOYSA-N
XLogP4.88
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

Nbi-74330
CID 45784923
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(1-isopropylpiperidin-4-yl)acetamide
CID 46883308
6-amino-5-methyl-N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
CID 71544354
6-amino-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]-phenyl]methylene]cyclohexyl]pyridine-3-carboxamide
CID 89462922
N-Benzyl-6-[(3-Endo)-3-{[(3-Methoxy-2-Methylphenyl)carbonyl]amino}-8-Azabicyclo[3.2.1]oct-8-Yl]pyridine-3-Carboxamide
CID 60147025
1-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 118719605
rac-NBI-74330
CID 10167713
n-Isopropyl-1-[3-(3-ethoxyphenyl)phenyl]-1,4-dihydro[1,8]naphthyridin-4-one-3-carboxamide
CID 10274114
2-(6-(5-((dimethylamino)methyl)pyridin-3-yl)-2-(3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 54582808
2-(6-(4-((dimethylamino)methyl)pyridin-2-yl)-2-(3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 54586699
N-benzyl-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
CID 57748552
6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-phenylethyl]pyridine-3-carboxamide
CID 57748669

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide (CID 25217123) is 2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide is COc1cc(CN(C)C)cc(-c2cnc3nc(-c4ccc(F)c(C(F)(F)F)c4)n(CC(=O)NC(C)C)c(=O)c3c2)c1.
What is the InChIKey of 2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?
The InChIKey is HWRFDYLJXXJHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N5O3/c1-16(2)35-25(39)15-38-27(18-6-7-24(30)23(12-18)29(31,32)33)36-26-22(28(38)40)11-20(13-34-26)19-8-17(14-37(3)4)9-21(10-19)41-5/h6-13,16H,14-15H2,1-5H3,(H,35,39).
What are the key properties of 2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?
2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 571.58 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 25217123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).