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

C32H34F3N7O3S — CID 167479083

IUPACtert-butyl N-[2-[3-cyano-5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(C#N)c2cc(-c3ccc(SN4CCC(Nc5ccc(C(F)(F)F)cn5)C(O)C4)cc3)cnc21
InChIInChI=1S/C32H34F3N7O3S/c1-31(2,3)45-30(44)37-11-13-41-18-22(15-36)25-14-21(16-39-29(25)41)20-4-7-24(8-5-20)46-42-12-10-26(27(43)19-42)40-28-9-6-23(17-38-28)32(33,34)35/h4-9,14,16-18,26-27,43H,10-13,19H2,1-3H3,(H,37,44)(H,38,40)
InChIKeyVGBCCKZKUCCHBW-UHFFFAOYSA-N
MW653.73 g/mol
LogP6.07
Rot. Bonds8

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

tert-butyl N-[2-[3-cyano-5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate (PubChem CID 167479083) has the molecular formula C32H34F3N7O3S and a molecular weight of 653.73 g/mol. Its IUPAC name is tert-butyl N-[2-[3-cyano-5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-cyano-5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate
PubChem CID167479083
Molecular FormulaC32H34F3N7O3S
Molecular Weight653.73 g/mol
Exact Mass653.24
IUPAC Nametert-butyl N-[2-[3-cyano-5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(C#N)c2cc(-c3ccc(SN4CCC(Nc5ccc(C(F)(F)F)cn5)C(O)C4)cc3)cnc21
InChIInChI=1S/C32H34F3N7O3S/c1-31(2,3)45-30(44)37-11-13-41-18-22(15-36)25-14-21(16-39-29(25)41)20-4-7-24(8-5-20)46-42-12-10-26(27(43)19-42)40-28-9-6-23(17-38-28)32(33,34)35/h4-9,14,16-18,26-27,43H,10-13,19H2,1-3H3,(H,37,44)(H,38,40)
InChIKeyVGBCCKZKUCCHBW-UHFFFAOYSA-N
XLogP6.07
TPSA128.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.73
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-cyano-5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-cyano-5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate (CID 167479083) is tert-butyl N-[2-[3-cyano-5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-cyano-5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-cyano-5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1cc(C#N)c2cc(-c3ccc(SN4CCC(Nc5ccc(C(F)(F)F)cn5)C(O)C4)cc3)cnc21.
What is the InChIKey of tert-butyl N-[2-[3-cyano-5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate?
The InChIKey is VGBCCKZKUCCHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O3S/c1-31(2,3)45-30(44)37-11-13-41-18-22(15-36)25-14-21(16-39-29(25)41)20-4-7-24(8-5-20)46-42-12-10-26(27(43)19-42)40-28-9-6-23(17-38-28)32(33,34)35/h4-9,14,16-18,26-27,43H,10-13,19H2,1-3H3,(H,37,44)(H,38,40).
What are the key properties of tert-butyl N-[2-[3-cyano-5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[3-cyano-5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate has a molecular weight of 653.73 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-cyano-5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate is sourced from PubChem (CID 167479083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).