tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate

C31H32F4N6O4S — CID 175179816

About tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate

tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate (PubChem CID 175179816) has the molecular formula C31H32F4N6O4S and a molecular weight of 660.69 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
• PubChem CID: 175179816
• Molecular Formula: C31H32F4N6O4S
• Molecular Weight: 660.69 g/mol
• Exact Mass: 660.21
• IUPAC Name: tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
• SMILES: Cc1cc(-c2ccc(N(c3ccc(F)cc3F)S(C)(=O)=O)c(F)c2)nc2cnc(N[C@H]3C[C@H](F)CN(C(=O)OC(C)(C)C)C3)nc12
• InChI: InChI=1S/C31H32F4N6O4S/c1-17-10-24(18-6-8-26(22(34)11-18)41(46(5,43)44)27-9-7-19(32)13-23(27)35)38-25-14-36-29(39-28(17)25)37-21-12-20(33)15-40(16-21)30(42)45-31(2,3)4/h6-11,13-14,20-21H,12,15-16H2,1-5H3,(H,36,37,39)/t20-,21-/m0/s1
• InChIKey: LGKBBOVFDVSDMF-SFTDATJTSA-N
• XLogP: 6.27
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.69
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate (CID 175179816) is tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate is Cc1cc(-c2ccc(N(c3ccc(F)cc3F)S(C)(=O)=O)c(F)c2)nc2cnc(N[C@H]3C[C@H](F)CN(C(=O)OC(C)(C)C)C3)nc12.

What is the InChIKey of tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?

The InChIKey is LGKBBOVFDVSDMF-SFTDATJTSA-N. The full InChI is InChI=1S/C31H32F4N6O4S/c1-17-10-24(18-6-8-26(22(34)11-18)41(46(5,43)44)27-9-7-19(32)13-23(27)35)38-25-14-36-29(39-28(17)25)37-21-12-20(33)15-40(16-21)30(42)45-31(2,3)4/h6-11,13-14,20-21H,12,15-16H2,1-5H3,(H,36,37,39)/t20-,21-/m0/s1.

What are the key properties of tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?

tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate has a molecular weight of 660.69 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 175179816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).