tert-butyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C30H29F2N3O5S — CID 90412281

About tert-butyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90412281) has the molecular formula C30H29F2N3O5S and a molecular weight of 581.64 g/mol. Its IUPAC name is tert-butyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 90412281
• Molecular Formula: C30H29F2N3O5S
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.18
• IUPAC Name: tert-butyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COc1ccc(F)cc1-c1c(F)cnc2c1cc(C1=CCN(C(=O)OC(C)(C)C)CC1)n2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H29F2N3O5S/c1-30(2,3)40-29(36)34-14-12-19(13-15-34)25-17-23-27(22-16-20(31)10-11-26(22)39-4)24(32)18-33-28(23)35(25)41(37,38)21-8-6-5-7-9-21/h5-12,16-18H,13-15H2,1-4H3
• InChIKey: OCXVVLUDWZOULO-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90412281) is tert-butyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1ccc(F)cc1-c1c(F)cnc2c1cc(C1=CCN(C(=O)OC(C)(C)C)CC1)n2S(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is OCXVVLUDWZOULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O5S/c1-30(2,3)40-29(36)34-14-12-19(13-15-34)25-17-23-27(22-16-20(31)10-11-26(22)39-4)24(32)18-33-28(23)35(25)41(37,38)21-8-6-5-7-9-21/h5-12,16-18H,13-15H2,1-4H3.

What are the key properties of tert-butyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 581.64 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-(benzenesulfonyl)-5-fluoro-4-(5-fluoro-2-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90412281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).