tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C41H39F2N5O4S — CID 90029965

About tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90029965) has the molecular formula C41H39F2N5O4S and a molecular weight of 735.86 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 90029965
• Molecular Formula: C41H39F2N5O4S
• Molecular Weight: 735.86 g/mol
• Exact Mass: 735.27
• IUPAC Name: tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cn(Cc4cccc(F)c4)nc3C)c3cc(-c4ccc(C5=CCN(C(=O)OC(C)(C)C)CC5)c(F)c4)cnc32)cc1
• InChI: InChI=1S/C41H39F2N5O4S/c1-26-9-12-33(13-10-26)53(50,51)48-25-37(36-24-47(45-27(36)2)23-28-7-6-8-32(42)19-28)35-20-31(22-44-39(35)48)30-11-14-34(38(43)21-30)29-15-17-46(18-16-29)40(49)52-41(3,4)5/h6-15,19-22,24-25H,16-18,23H2,1-5H3
• InChIKey: VFBVURONNVBWJW-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 99.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.86
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90029965) is tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3cn(Cc4cccc(F)c4)nc3C)c3cc(-c4ccc(C5=CCN(C(=O)OC(C)(C)C)CC5)c(F)c4)cnc32)cc1.

What is the InChIKey of tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is VFBVURONNVBWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F2N5O4S/c1-26-9-12-33(13-10-26)53(50,51)48-25-37(36-24-47(45-27(36)2)23-28-7-6-8-32(42)19-28)35-20-31(22-44-39(35)48)30-11-14-34(38(43)21-30)29-15-17-46(18-16-29)40(49)52-41(3,4)5/h6-15,19-22,24-25H,16-18,23H2,1-5H3.

What are the key properties of tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 735.86 g/mol, XLogP of 8.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90029965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).