tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate

C34H35F3N6O5S — CID 66729474

About tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 66729474) has the molecular formula C34H35F3N6O5S and a molecular weight of 696.75 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 66729474
• Molecular Formula: C34H35F3N6O5S
• Molecular Weight: 696.75 g/mol
• Exact Mass: 696.23
• IUPAC Name: tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: COCN(c1cccc(-c2nn(C3CCN(C(=O)OC(C)(C)C)CC3)cc2-c2ccnc3[nH]ccc23)c1F)S(=O)(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C34H35F3N6O5S/c1-34(2,3)48-33(44)41-16-12-22(13-17-41)42-19-26(23-10-14-38-32-24(23)11-15-39-32)31(40-42)25-6-5-7-28(30(25)37)43(20-47-4)49(45,46)29-18-21(35)8-9-27(29)36/h5-11,14-15,18-19,22H,12-13,16-17,20H2,1-4H3,(H,38,39)
• InChIKey: URXOTFAJIVAIPH-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 122.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.75
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate (CID 66729474) is tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate is COCN(c1cccc(-c2nn(C3CCN(C(=O)OC(C)(C)C)CC3)cc2-c2ccnc3[nH]ccc23)c1F)S(=O)(=O)c1cc(F)ccc1F.

What is the InChIKey of tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is URXOTFAJIVAIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O5S/c1-34(2,3)48-33(44)41-16-12-22(13-17-41)42-19-26(23-10-14-38-32-24(23)11-15-39-32)31(40-42)25-6-5-7-28(30(25)37)43(20-47-4)49(45,46)29-18-21(35)8-9-27(29)36/h5-11,14-15,18-19,22H,12-13,16-17,20H2,1-4H3,(H,38,39).

What are the key properties of tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 696.75 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonyl-(methoxymethyl)amino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66729474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).