tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C31H33FN6O5S — CID 90031029

About tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 90031029) has the molecular formula C31H33FN6O5S and a molecular weight of 620.71 g/mol. Its IUPAC name is tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 90031029
• Molecular Formula: C31H33FN6O5S
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.22
• IUPAC Name: tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: COc1ncc(-c2cnc3c(c2)c(-c2c(C)nn(Cc4cccc(F)c4)c2C)cn3C(=O)OC(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C31H33FN6O5S/c1-18-27(19(2)38(35-18)16-20-9-8-10-23(32)11-20)25-17-37(30(39)43-31(3,4)5)28-24(25)12-21(14-33-28)22-13-26(36-44(7,40)41)29(42-6)34-15-22/h8-15,17,36H,16H2,1-7H3
• InChIKey: VEJSKMRVZVHYND-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 130.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 90031029) is tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate is COc1ncc(-c2cnc3c(c2)c(-c2c(C)nn(Cc4cccc(F)c4)c2C)cn3C(=O)OC(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is VEJSKMRVZVHYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O5S/c1-18-27(19(2)38(35-18)16-20-9-8-10-23(32)11-20)25-17-37(30(39)43-31(3,4)5)28-24(25)12-21(14-33-28)22-13-26(36-44(7,40)41)29(42-6)34-15-22/h8-15,17,36H,16H2,1-7H3.

What are the key properties of tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 620.71 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 90031029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).