tert-butyl N-[2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate

C32H34F3N7O4S — CID 167479231

IUPACtert-butyl N-[2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(C#N)c2cc(-c3ccc(S(=O)(=O)N4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)cnc21
InChIInChI=1S/C32H34F3N7O4S/c1-31(2,3)46-30(43)37-12-15-41-20-23(17-36)27-16-22(18-39-29(27)41)21-4-7-26(8-5-21)47(44,45)42-13-10-25(11-14-42)40-28-9-6-24(19-38-28)32(33,34)35/h4-9,16,18-20,25H,10-15H2,1-3H3,(H,37,43)(H,38,40)
InChIKeyDYXPEHJEMJVRAF-UHFFFAOYSA-N
MW669.73 g/mol
LogP5.78
Rot. Bonds8

About tert-butyl N-[2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate

tert-butyl N-[2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate (PubChem CID 167479231) has the molecular formula C32H34F3N7O4S and a molecular weight of 669.73 g/mol. Its IUPAC name is tert-butyl N-[2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate
PubChem CID167479231
Molecular FormulaC32H34F3N7O4S
Molecular Weight669.73 g/mol
Exact Mass669.23
IUPAC Nametert-butyl N-[2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(C#N)c2cc(-c3ccc(S(=O)(=O)N4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)cnc21
InChIInChI=1S/C32H34F3N7O4S/c1-31(2,3)46-30(43)37-12-15-41-20-23(17-36)27-16-22(18-39-29(27)41)21-4-7-26(8-5-21)47(44,45)42-13-10-25(11-14-42)40-28-9-6-24(19-38-28)32(33,34)35/h4-9,16,18-20,25H,10-15H2,1-3H3,(H,37,43)(H,38,40)
InChIKeyDYXPEHJEMJVRAF-UHFFFAOYSA-N
XLogP5.78
TPSA142.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.73
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate (CID 167479231) is tert-butyl N-[2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1cc(C#N)c2cc(-c3ccc(S(=O)(=O)N4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)cnc21.
What is the InChIKey of tert-butyl N-[2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate?
The InChIKey is DYXPEHJEMJVRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O4S/c1-31(2,3)46-30(43)37-12-15-41-20-23(17-36)27-16-22(18-39-29(27)41)21-4-7-26(8-5-21)47(44,45)42-13-10-25(11-14-42)40-28-9-6-24(19-38-28)32(33,34)35/h4-9,16,18-20,25H,10-15H2,1-3H3,(H,37,43)(H,38,40).
What are the key properties of tert-butyl N-[2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate has a molecular weight of 669.73 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-cyano-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate is sourced from PubChem (CID 167479231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).