1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-ylsulfonyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol

C24H27F3N4O4S — CID 171084974

About 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-ylsulfonyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol

1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-ylsulfonyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol (PubChem CID 171084974) has the molecular formula C24H27F3N4O4S and a molecular weight of 524.57 g/mol. Its IUPAC name is 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-ylsulfonyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-ylsulfonyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
• PubChem CID: 171084974
• Molecular Formula: C24H27F3N4O4S
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.17
• IUPAC Name: 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-ylsulfonyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(S(=O)(=O)C3CCOC3)ncc2n1
• InChI: InChI=1S/C24H27F3N4O4S/c1-13(16-6-5-7-18(21(16)25)24(26,27)23(3,4)32)29-22-17-10-20(28-11-19(17)30-14(2)31-22)36(33,34)15-8-9-35-12-15/h5-7,10-11,13,15,32H,8-9,12H2,1-4H3,(H,29,30,31)/t13-,15?/m1/s1
• InChIKey: JMFWVPQQDBOWOR-AFYYWNPRSA-N
• XLogP: 4.07
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-ylsulfonyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

The IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-ylsulfonyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol (CID 171084974) is 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-ylsulfonyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol.

What is the SMILES notation for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-ylsulfonyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

The canonical SMILES for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-ylsulfonyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol is Cc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(S(=O)(=O)C3CCOC3)ncc2n1.

What is the InChIKey of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-ylsulfonyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

The InChIKey is JMFWVPQQDBOWOR-AFYYWNPRSA-N. The full InChI is InChI=1S/C24H27F3N4O4S/c1-13(16-6-5-7-18(21(16)25)24(26,27)23(3,4)32)29-22-17-10-20(28-11-19(17)30-14(2)31-22)36(33,34)15-8-9-35-12-15/h5-7,10-11,13,15,32H,8-9,12H2,1-4H3,(H,29,30,31)/t13-,15?/m1/s1.

What are the key properties of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-ylsulfonyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol?

1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-ylsulfonyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol has a molecular weight of 524.57 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-ylsulfonyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol is sourced from PubChem (CID 171084974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).