[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluoronaphthalene-1-carbonyl)amino]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate

C36H25F6N5O5 — CID 87427370

About [2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluoronaphthalene-1-carbonyl)amino]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate

[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluoronaphthalene-1-carbonyl)amino]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate (PubChem CID 87427370) has the molecular formula C36H25F6N5O5 and a molecular weight of 721.61 g/mol. Its IUPAC name is [2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluoronaphthalene-1-carbonyl)amino]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluoronaphthalene-1-carbonyl)amino]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate
• PubChem CID: 87427370
• Molecular Formula: C36H25F6N5O5
• Molecular Weight: 721.61 g/mol
• Exact Mass: 721.18
• IUPAC Name: [2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluoronaphthalene-1-carbonyl)amino]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate
• SMILES: Cc1ccc(NC(=O)c2ccc(F)c3ccccc23)cc1-c1nc(NC(CO)COC(=O)C(F)(F)F)nc2c1ccc(=O)n2-c1c(F)cccc1F
• InChI: InChI=1S/C36H25F6N5O5/c1-18-9-10-19(43-33(50)23-11-13-26(37)22-6-3-2-5-21(22)23)15-25(18)30-24-12-14-29(49)47(31-27(38)7-4-8-28(31)39)32(24)46-35(45-30)44-20(16-48)17-52-34(51)36(40,41)42/h2-15,20,48H,16-17H2,1H3,(H,43,50)(H,44,45,46)
• InChIKey: CFVYWNPTFOXWHI-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 135.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.61
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluoronaphthalene-1-carbonyl)amino]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluoronaphthalene-1-carbonyl)amino]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate (CID 87427370) is [2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluoronaphthalene-1-carbonyl)amino]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluoronaphthalene-1-carbonyl)amino]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluoronaphthalene-1-carbonyl)amino]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate is Cc1ccc(NC(=O)c2ccc(F)c3ccccc23)cc1-c1nc(NC(CO)COC(=O)C(F)(F)F)nc2c1ccc(=O)n2-c1c(F)cccc1F.

What is the InChIKey of [2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluoronaphthalene-1-carbonyl)amino]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate?

The InChIKey is CFVYWNPTFOXWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F6N5O5/c1-18-9-10-19(43-33(50)23-11-13-26(37)22-6-3-2-5-21(22)23)15-25(18)30-24-12-14-29(49)47(31-27(38)7-4-8-28(31)39)32(24)46-35(45-30)44-20(16-48)17-52-34(51)36(40,41)42/h2-15,20,48H,16-17H2,1H3,(H,43,50)(H,44,45,46).

What are the key properties of [2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluoronaphthalene-1-carbonyl)amino]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate?

[2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluoronaphthalene-1-carbonyl)amino]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate has a molecular weight of 721.61 g/mol, XLogP of 6.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[8-(2,6-difluorophenyl)-4-[5-[(4-fluoronaphthalene-1-carbonyl)amino]-2-methylphenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-hydroxypropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87427370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).