tert-butyl (3S,5S)-3-[[6-[4-[(2-chlorophenyl)sulfonylmethyl]-3-fluorophenyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate

C32H34ClF2N5O4S — CID 165001810

About tert-butyl (3S,5S)-3-[[6-[4-[(2-chlorophenyl)sulfonylmethyl]-3-fluorophenyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate

tert-butyl (3S,5S)-3-[[6-[4-[(2-chlorophenyl)sulfonylmethyl]-3-fluorophenyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate (PubChem CID 165001810) has the molecular formula C32H34ClF2N5O4S and a molecular weight of 658.17 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-[[6-[4-[(2-chlorophenyl)sulfonylmethyl]-3-fluorophenyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5S)-3-[[6-[4-[(2-chlorophenyl)sulfonylmethyl]-3-fluorophenyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
• PubChem CID: 165001810
• Molecular Formula: C32H34ClF2N5O4S
• Molecular Weight: 658.17 g/mol
• Exact Mass: 657.20
• IUPAC Name: tert-butyl (3S,5S)-3-[[6-[4-[(2-chlorophenyl)sulfonylmethyl]-3-fluorophenyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
• SMILES: CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)c(F)c2)nc2cnc(N[C@H]3C[C@H](F)CN(C(=O)OC(C)(C)C)C3)nc12
• InChI: InChI=1S/C32H34ClF2N5O4S/c1-5-19-13-26(20-10-11-21(25(35)12-20)18-45(42,43)28-9-7-6-8-24(28)33)38-27-15-36-30(39-29(19)27)37-23-14-22(34)16-40(17-23)31(41)44-32(2,3)4/h6-13,15,22-23H,5,14,16-18H2,1-4H3,(H,36,37,39)/t22-,23-/m0/s1
• InChIKey: IJEGEBDFQCGICG-GOTSBHOMSA-N
• XLogP: 6.78
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.17
LogP ≤ 5	6.78
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-chlorophenyl)sulfonylmethyl]-3-fluorophenyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,5S)-3-[[6-[4-[(2-chlorophenyl)sulfonylmethyl]-3-fluorophenyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate (CID 165001810) is tert-butyl (3S,5S)-3-[[6-[4-[(2-chlorophenyl)sulfonylmethyl]-3-fluorophenyl]-8-ethylpyrido[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-chlorophenyl)sulfonylmethyl]-3-fluorophenyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,5S)-3-[[6-[4-[(2-chlorophenyl)sulfonylmethyl]-3-fluorophenyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate is CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)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-chlorophenyl)sulfonylmethyl]-3-fluorophenyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?

The InChIKey is IJEGEBDFQCGICG-GOTSBHOMSA-N. The full InChI is InChI=1S/C32H34ClF2N5O4S/c1-5-19-13-26(20-10-11-21(25(35)12-20)18-45(42,43)28-9-7-6-8-24(28)33)38-27-15-36-30(39-29(19)27)37-23-14-22(34)16-40(17-23)31(41)44-32(2,3)4/h6-13,15,22-23H,5,14,16-18H2,1-4H3,(H,36,37,39)/t22-,23-/m0/s1.

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

tert-butyl (3S,5S)-3-[[6-[4-[(2-chlorophenyl)sulfonylmethyl]-3-fluorophenyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate has a molecular weight of 658.17 g/mol, XLogP of 6.78, 7 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-chlorophenyl)sulfonylmethyl]-3-fluorophenyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 165001810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).