3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluoro-N-[8-fluoro-6-[(2S)-4-fluoro-2-bicyclo[2.1.1]hexanyl]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-4-yl]benzamide

C25H23F5N4O3 — CID 170065069

About 3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluoro-N-[8-fluoro-6-[(2S)-4-fluoro-2-bicyclo[2.1.1]hexanyl]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-4-yl]benzamide

3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluoro-N-[8-fluoro-6-[(2S)-4-fluoro-2-bicyclo[2.1.1]hexanyl]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-4-yl]benzamide (PubChem CID 170065069) has the molecular formula C25H23F5N4O3 and a molecular weight of 522.47 g/mol. Its IUPAC name is 3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluoro-N-[8-fluoro-6-[(2S)-4-fluoro-2-bicyclo[2.1.1]hexanyl]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluoro-N-[8-fluoro-6-[(2S)-4-fluoro-2-bicyclo[2.1.1]hexanyl]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-4-yl]benzamide
• PubChem CID: 170065069
• Molecular Formula: C25H23F5N4O3
• Molecular Weight: 522.47 g/mol
• Exact Mass: 522.17
• IUPAC Name: 3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluoro-N-[8-fluoro-6-[(2S)-4-fluoro-2-bicyclo[2.1.1]hexanyl]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-4-yl]benzamide
• SMILES: Cc1nc(NC(=O)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cn([C@H]3CC4(F)CC3C4)c(=O)c(F)c2n1
• InChI: InChI=1S/C25H23F5N4O3/c1-11-31-19-14(10-34(22(36)18(19)27)16-9-24(28)7-12(16)8-24)20(32-11)33-21(35)13-5-4-6-15(17(13)26)25(29,30)23(2,3)37/h4-6,10,12,16,37H,7-9H2,1-3H3,(H,31,32,33,35)/t12?,16-,24?/m0/s1
• InChIKey: WMCNSTGYBKKWIG-AVNNYUNSSA-N
• XLogP: 4.56
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluoro-N-[8-fluoro-6-[(2S)-4-fluoro-2-bicyclo[2.1.1]hexanyl]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-4-yl]benzamide?

The IUPAC name of 3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluoro-N-[8-fluoro-6-[(2S)-4-fluoro-2-bicyclo[2.1.1]hexanyl]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-4-yl]benzamide (CID 170065069) is 3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluoro-N-[8-fluoro-6-[(2S)-4-fluoro-2-bicyclo[2.1.1]hexanyl]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-4-yl]benzamide.

What is the SMILES notation for 3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluoro-N-[8-fluoro-6-[(2S)-4-fluoro-2-bicyclo[2.1.1]hexanyl]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-4-yl]benzamide?

The canonical SMILES for 3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluoro-N-[8-fluoro-6-[(2S)-4-fluoro-2-bicyclo[2.1.1]hexanyl]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-4-yl]benzamide is Cc1nc(NC(=O)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cn([C@H]3CC4(F)CC3C4)c(=O)c(F)c2n1.

What is the InChIKey of 3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluoro-N-[8-fluoro-6-[(2S)-4-fluoro-2-bicyclo[2.1.1]hexanyl]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-4-yl]benzamide?

The InChIKey is WMCNSTGYBKKWIG-AVNNYUNSSA-N. The full InChI is InChI=1S/C25H23F5N4O3/c1-11-31-19-14(10-34(22(36)18(19)27)16-9-24(28)7-12(16)8-24)20(32-11)33-21(35)13-5-4-6-15(17(13)26)25(29,30)23(2,3)37/h4-6,10,12,16,37H,7-9H2,1-3H3,(H,31,32,33,35)/t12?,16-,24?/m0/s1.

What are the key properties of 3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluoro-N-[8-fluoro-6-[(2S)-4-fluoro-2-bicyclo[2.1.1]hexanyl]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-4-yl]benzamide?

3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluoro-N-[8-fluoro-6-[(2S)-4-fluoro-2-bicyclo[2.1.1]hexanyl]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-4-yl]benzamide has a molecular weight of 522.47 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluoro-N-[8-fluoro-6-[(2S)-4-fluoro-2-bicyclo[2.1.1]hexanyl]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 170065069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).