tert-butyl N-[4-[4-amino-3-[3-fluoro-4-[(2-fluorophenyl)sulfonylamino]phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-7-yl]cyclohex-3-en-1-yl]carbamate

C32H36F2N6O4S — CID 164769307

About tert-butyl N-[4-[4-amino-3-[3-fluoro-4-[(2-fluorophenyl)sulfonylamino]phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-7-yl]cyclohex-3-en-1-yl]carbamate

tert-butyl N-[4-[4-amino-3-[3-fluoro-4-[(2-fluorophenyl)sulfonylamino]phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-7-yl]cyclohex-3-en-1-yl]carbamate (PubChem CID 164769307) has the molecular formula C32H36F2N6O4S and a molecular weight of 638.74 g/mol. Its IUPAC name is tert-butyl N-[4-[4-amino-3-[3-fluoro-4-[(2-fluorophenyl)sulfonylamino]phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-7-yl]cyclohex-3-en-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-amino-3-[3-fluoro-4-[(2-fluorophenyl)sulfonylamino]phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-7-yl]cyclohex-3-en-1-yl]carbamate
• PubChem CID: 164769307
• Molecular Formula: C32H36F2N6O4S
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.25
• IUPAC Name: tert-butyl N-[4-[4-amino-3-[3-fluoro-4-[(2-fluorophenyl)sulfonylamino]phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-7-yl]cyclohex-3-en-1-yl]carbamate
• SMILES: CC(C)n1nc(-c2ccc(NS(=O)(=O)c3ccccc3F)c(F)c2)c2c(N)ncc(C3=CCC(NC(=O)OC(C)(C)C)CC3)c21
• InChI: InChI=1S/C32H36F2N6O4S/c1-18(2)40-29-22(19-10-13-21(14-11-19)37-31(41)44-32(3,4)5)17-36-30(35)27(29)28(38-40)20-12-15-25(24(34)16-20)39-45(42,43)26-9-7-6-8-23(26)33/h6-10,12,15-18,21,39H,11,13-14H2,1-5H3,(H2,35,36)(H,37,41)
• InChIKey: PLCRMMVFBHPLCZ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 141.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.74
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-amino-3-[3-fluoro-4-[(2-fluorophenyl)sulfonylamino]phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-7-yl]cyclohex-3-en-1-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-amino-3-[3-fluoro-4-[(2-fluorophenyl)sulfonylamino]phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-7-yl]cyclohex-3-en-1-yl]carbamate (CID 164769307) is tert-butyl N-[4-[4-amino-3-[3-fluoro-4-[(2-fluorophenyl)sulfonylamino]phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-7-yl]cyclohex-3-en-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-amino-3-[3-fluoro-4-[(2-fluorophenyl)sulfonylamino]phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-7-yl]cyclohex-3-en-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-amino-3-[3-fluoro-4-[(2-fluorophenyl)sulfonylamino]phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-7-yl]cyclohex-3-en-1-yl]carbamate is CC(C)n1nc(-c2ccc(NS(=O)(=O)c3ccccc3F)c(F)c2)c2c(N)ncc(C3=CCC(NC(=O)OC(C)(C)C)CC3)c21.

What is the InChIKey of tert-butyl N-[4-[4-amino-3-[3-fluoro-4-[(2-fluorophenyl)sulfonylamino]phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-7-yl]cyclohex-3-en-1-yl]carbamate?

The InChIKey is PLCRMMVFBHPLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O4S/c1-18(2)40-29-22(19-10-13-21(14-11-19)37-31(41)44-32(3,4)5)17-36-30(35)27(29)28(38-40)20-12-15-25(24(34)16-20)39-45(42,43)26-9-7-6-8-23(26)33/h6-10,12,15-18,21,39H,11,13-14H2,1-5H3,(H2,35,36)(H,37,41).

What are the key properties of tert-butyl N-[4-[4-amino-3-[3-fluoro-4-[(2-fluorophenyl)sulfonylamino]phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-7-yl]cyclohex-3-en-1-yl]carbamate?

tert-butyl N-[4-[4-amino-3-[3-fluoro-4-[(2-fluorophenyl)sulfonylamino]phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-7-yl]cyclohex-3-en-1-yl]carbamate has a molecular weight of 638.74 g/mol, XLogP of 6.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-amino-3-[3-fluoro-4-[(2-fluorophenyl)sulfonylamino]phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-7-yl]cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 164769307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).