tert-butyl N-[(3S)-1-[1-(benzenesulfonyl)-5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

C33H32F2N6O5S2 — CID 86726672

About tert-butyl N-[(3S)-1-[1-(benzenesulfonyl)-5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[1-(benzenesulfonyl)-5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (PubChem CID 86726672) has the molecular formula C33H32F2N6O5S2 and a molecular weight of 694.79 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[1-(benzenesulfonyl)-5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[1-(benzenesulfonyl)-5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
• PubChem CID: 86726672
• Molecular Formula: C33H32F2N6O5S2
• Molecular Weight: 694.79 g/mol
• Exact Mass: 694.18
• IUPAC Name: tert-butyl N-[(3S)-1-[1-(benzenesulfonyl)-5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3c2ccn3S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C33H32F2N6O5S2/c1-33(2,3)46-32(43)37-20-9-8-15-40(18-20)28-22-14-16-41(48(44,45)21-10-5-4-6-11-21)29(22)36-17-25(28)38-30(42)26-19-47-31(39-26)27-23(34)12-7-13-24(27)35/h4-7,10-14,16-17,19-20H,8-9,15,18H2,1-3H3,(H,37,43)(H,38,42)/t20-/m0/s1
• InChIKey: IZZSTNQONFFQSM-FQEVSTJZSA-N
• XLogP: 6.42
• TPSA: 135.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.79
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[1-(benzenesulfonyl)-5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[1-(benzenesulfonyl)-5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (CID 86726672) is tert-butyl N-[(3S)-1-[1-(benzenesulfonyl)-5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[1-(benzenesulfonyl)-5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[1-(benzenesulfonyl)-5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3c2ccn3S(=O)(=O)c2ccccc2)C1.

What is the InChIKey of tert-butyl N-[(3S)-1-[1-(benzenesulfonyl)-5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

The InChIKey is IZZSTNQONFFQSM-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H32F2N6O5S2/c1-33(2,3)46-32(43)37-20-9-8-15-40(18-20)28-22-14-16-41(48(44,45)21-10-5-4-6-11-21)29(22)36-17-25(28)38-30(42)26-19-47-31(39-26)27-23(34)12-7-13-24(27)35/h4-7,10-14,16-17,19-20H,8-9,15,18H2,1-3H3,(H,37,43)(H,38,42)/t20-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[1-(benzenesulfonyl)-5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[1-(benzenesulfonyl)-5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 694.79 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[1-(benzenesulfonyl)-5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 86726672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).