tert-butyl 4-[[1-[5-[5-(benzenesulfonyl)-7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate

C38H43F3N8O4S — CID 178046374

IUPACtert-butyl 4-[[1-[5-[5-(benzenesulfonyl)-7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC2CCN(c3ccc(-c4cnc5c(n4)c(-c4cnn(CC(F)(F)F)c4)cn5S(=O)(=O)c4ccccc4)cn3)CC2)CC1
InChIInChI=1S/C38H43F3N8O4S/c1-37(2,3)53-36(50)47-17-13-27(14-18-47)19-26-11-15-46(16-12-26)33-10-9-28(20-42-33)32-22-43-35-34(45-32)31(29-21-44-48(23-29)25-38(39,40)41)24-49(35)54(51,52)30-7-5-4-6-8-30/h4-10,20-24,26-27H,11-19,25H2,1-3H3
InChIKeySVOXCGIGAOPTDG-UHFFFAOYSA-N
MW764.88 g/mol
LogP7.41
Rot. Bonds8

About tert-butyl 4-[[1-[5-[5-(benzenesulfonyl)-7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[1-[5-[5-(benzenesulfonyl)-7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 178046374) has the molecular formula C38H43F3N8O4S and a molecular weight of 764.88 g/mol. Its IUPAC name is tert-butyl 4-[[1-[5-[5-(benzenesulfonyl)-7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[5-[5-(benzenesulfonyl)-7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
PubChem CID178046374
Molecular FormulaC38H43F3N8O4S
Molecular Weight764.88 g/mol
Exact Mass764.31
IUPAC Nametert-butyl 4-[[1-[5-[5-(benzenesulfonyl)-7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC2CCN(c3ccc(-c4cnc5c(n4)c(-c4cnn(CC(F)(F)F)c4)cn5S(=O)(=O)c4ccccc4)cn3)CC2)CC1
InChIInChI=1S/C38H43F3N8O4S/c1-37(2,3)53-36(50)47-17-13-27(14-18-47)19-26-11-15-46(16-12-26)33-10-9-28(20-42-33)32-22-43-35-34(45-32)31(29-21-44-48(23-29)25-38(39,40)41)24-49(35)54(51,52)30-7-5-4-6-8-30/h4-10,20-24,26-27H,11-19,25H2,1-3H3
InChIKeySVOXCGIGAOPTDG-UHFFFAOYSA-N
XLogP7.41
TPSA128.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.88
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[[1-[5-[5-(benzenesulfonyl)-7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[5-[5-(benzenesulfonyl)-7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[5-[5-(benzenesulfonyl)-7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate (CID 178046374) is tert-butyl 4-[[1-[5-[5-(benzenesulfonyl)-7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[5-[5-(benzenesulfonyl)-7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[5-[5-(benzenesulfonyl)-7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC2CCN(c3ccc(-c4cnc5c(n4)c(-c4cnn(CC(F)(F)F)c4)cn5S(=O)(=O)c4ccccc4)cn3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[5-[5-(benzenesulfonyl)-7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is SVOXCGIGAOPTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3N8O4S/c1-37(2,3)53-36(50)47-17-13-27(14-18-47)19-26-11-15-46(16-12-26)33-10-9-28(20-42-33)32-22-43-35-34(45-32)31(29-21-44-48(23-29)25-38(39,40)41)24-49(35)54(51,52)30-7-5-4-6-8-30/h4-10,20-24,26-27H,11-19,25H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-[5-[5-(benzenesulfonyl)-7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-[5-[5-(benzenesulfonyl)-7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 764.88 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[5-[5-(benzenesulfonyl)-7-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 178046374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).