2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide

C28H27ClF3N5O3 — CID 25218208

About 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide

2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide (PubChem CID 25218208) has the molecular formula C28H27ClF3N5O3 and a molecular weight of 574.00 g/mol. Its IUPAC name is 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
• PubChem CID: 25218208
• Molecular Formula: C28H27ClF3N5O3
• Molecular Weight: 574.00 g/mol
• Exact Mass: 573.18
• IUPAC Name: 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
• SMILES: CC(C)NC(=O)Cn1c(-c2cccc(OC(F)(F)F)c2)nc2ncc(-c3cc(Cl)cc(CN(C)C)c3)cc2c1=O
• InChI: InChI=1S/C28H27ClF3N5O3/c1-16(2)34-24(38)15-37-26(18-6-5-7-22(11-18)40-28(30,31)32)35-25-23(27(37)39)12-20(13-33-25)19-8-17(14-36(3)4)9-21(29)10-19/h5-13,16H,14-15H2,1-4H3,(H,34,38)
• InChIKey: HTSOTBQGBFVOER-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.00
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide (CID 25218208) is 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1c(-c2cccc(OC(F)(F)F)c2)nc2ncc(-c3cc(Cl)cc(CN(C)C)c3)cc2c1=O.

What is the InChIKey of 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?

The InChIKey is HTSOTBQGBFVOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N5O3/c1-16(2)34-24(38)15-37-26(18-6-5-7-22(11-18)40-28(30,31)32)35-25-23(27(37)39)12-20(13-33-25)19-8-17(14-36(3)4)9-21(29)10-19/h5-13,16H,14-15H2,1-4H3,(H,34,38).

What are the key properties of 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide?

2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 574.00 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 25218208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).