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

C34H35F3N6O5S — CID 66729473

IUPACtert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonylmethoxymethylamino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccnc4[nH]ccc34)c(-c3cccc(NCOCS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1
InChIInChI=1S/C34H35F3N6O5S/c1-34(2,3)48-33(44)42-15-11-22(12-16-42)43-18-26(23-9-13-38-32-24(23)10-14-39-32)31(41-43)25-5-4-6-28(30(25)37)40-19-47-20-49(45,46)29-17-21(35)7-8-27(29)36/h4-10,13-14,17-18,22,40H,11-12,15-16,19-20H2,1-3H3,(H,38,39)
InChIKeyAWNPWQFXFVEMEA-UHFFFAOYSA-N
MW696.75 g/mol
LogP6.90
Rot. Bonds9

About tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonylmethoxymethylamino]-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)sulfonylmethoxymethylamino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 66729473) 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)sulfonylmethoxymethylamino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonylmethoxymethylamino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID66729473
Molecular FormulaC34H35F3N6O5S
Molecular Weight696.75 g/mol
Exact Mass696.23
IUPAC Nametert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonylmethoxymethylamino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccnc4[nH]ccc34)c(-c3cccc(NCOCS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1
InChIInChI=1S/C34H35F3N6O5S/c1-34(2,3)48-33(44)42-15-11-22(12-16-42)43-18-26(23-9-13-38-32-24(23)10-14-39-32)31(41-43)25-5-4-6-28(30(25)37)40-19-47-20-49(45,46)29-17-21(35)7-8-27(29)36/h4-10,13-14,17-18,22,40H,11-12,15-16,19-20H2,1-3H3,(H,38,39)
InChIKeyAWNPWQFXFVEMEA-UHFFFAOYSA-N
XLogP6.90
TPSA131.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonylmethoxymethylamino]-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)sulfonylmethoxymethylamino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate (CID 66729473) is tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonylmethoxymethylamino]-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)sulfonylmethoxymethylamino]-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)sulfonylmethoxymethylamino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccnc4[nH]ccc34)c(-c3cccc(NCOCS(=O)(=O)c4cc(F)ccc4F)c3F)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonylmethoxymethylamino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is AWNPWQFXFVEMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O5S/c1-34(2,3)48-33(44)42-15-11-22(12-16-42)43-18-26(23-9-13-38-32-24(23)10-14-39-32)31(41-43)25-5-4-6-28(30(25)37)40-19-47-20-49(45,46)29-17-21(35)7-8-27(29)36/h4-10,13-14,17-18,22,40H,11-12,15-16,19-20H2,1-3H3,(H,38,39).
What are the key properties of tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonylmethoxymethylamino]-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)sulfonylmethoxymethylamino]-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 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-[(2,5-difluorophenyl)sulfonylmethoxymethylamino]-2-fluorophenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66729473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).