tert-butyl 2-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate

C29H30ClF3N6O4S — CID 67285095

About tert-butyl 2-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate

tert-butyl 2-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate (PubChem CID 67285095) has the molecular formula C29H30ClF3N6O4S and a molecular weight of 651.11 g/mol. Its IUPAC name is tert-butyl 2-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate
• PubChem CID: 67285095
• Molecular Formula: C29H30ClF3N6O4S
• Molecular Weight: 651.11 g/mol
• Exact Mass: 650.17
• IUPAC Name: tert-butyl 2-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NCC4CC(F)(F)CCN4C(=O)OC(C)(C)C)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C29H30ClF3N6O4S/c1-17-5-7-20(8-6-17)44(41,42)39-16-22(21-11-18(30)13-36-26(21)39)24-35-15-23(31)25(37-24)34-14-19-12-29(32,33)9-10-38(19)27(40)43-28(2,3)4/h5-8,11,13,15-16,19H,9-10,12,14H2,1-4H3,(H,34,35,37)
• InChIKey: TXPUGPSVUPSXLU-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.11
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate (CID 67285095) is tert-butyl 2-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NCC4CC(F)(F)CCN4C(=O)OC(C)(C)C)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of tert-butyl 2-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate?

The InChIKey is TXPUGPSVUPSXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N6O4S/c1-17-5-7-20(8-6-17)44(41,42)39-16-22(21-11-18(30)13-36-26(21)39)24-35-15-23(31)25(37-24)34-14-19-12-29(32,33)9-10-38(19)27(40)43-28(2,3)4/h5-8,11,13,15-16,19H,9-10,12,14H2,1-4H3,(H,34,35,37).

What are the key properties of tert-butyl 2-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate?

tert-butyl 2-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate has a molecular weight of 651.11 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 67285095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).