tert-butyl 4-[benzenesulfonyl-[5-[[2,2-difluoro-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

C34H38F2N6O7S — CID 67353008

IUPACtert-butyl 4-[benzenesulfonyl-[5-[[2,2-difluoro-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(c2c(NC(=O)C(F)(F)CNC(=O)OCc3ccccc3)cnc3[nH]ccc23)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C34H38F2N6O7S/c1-33(2,3)49-32(45)41-18-15-24(16-19-41)42(50(46,47)25-12-8-5-9-13-25)28-26-14-17-37-29(26)38-20-27(28)40-30(43)34(35,36)22-39-31(44)48-21-23-10-6-4-7-11-23/h4-14,17,20,24H,15-16,18-19,21-22H2,1-3H3,(H,37,38)(H,39,44)(H,40,43)
InChIKeyYCJNDFGBYWSQSQ-UHFFFAOYSA-N
MW712.78 g/mol
LogP5.66
Rot. Bonds10

About tert-butyl 4-[benzenesulfonyl-[5-[[2,2-difluoro-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[benzenesulfonyl-[5-[[2,2-difluoro-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 67353008) has the molecular formula C34H38F2N6O7S and a molecular weight of 712.78 g/mol. Its IUPAC name is tert-butyl 4-[benzenesulfonyl-[5-[[2,2-difluoro-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[benzenesulfonyl-[5-[[2,2-difluoro-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID67353008
Molecular FormulaC34H38F2N6O7S
Molecular Weight712.78 g/mol
Exact Mass712.25
IUPAC Nametert-butyl 4-[benzenesulfonyl-[5-[[2,2-difluoro-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(c2c(NC(=O)C(F)(F)CNC(=O)OCc3ccccc3)cnc3[nH]ccc23)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C34H38F2N6O7S/c1-33(2,3)49-32(45)41-18-15-24(16-19-41)42(50(46,47)25-12-8-5-9-13-25)28-26-14-17-37-29(26)38-20-27(28)40-30(43)34(35,36)22-39-31(44)48-21-23-10-6-4-7-11-23/h4-14,17,20,24H,15-16,18-19,21-22H2,1-3H3,(H,37,38)(H,39,44)(H,40,43)
InChIKeyYCJNDFGBYWSQSQ-UHFFFAOYSA-N
XLogP5.66
TPSA163.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.78
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[benzenesulfonyl-[5-[[2,2-difluoro-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[benzenesulfonyl-[5-[[2,2-difluoro-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (CID 67353008) is tert-butyl 4-[benzenesulfonyl-[5-[[2,2-difluoro-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[benzenesulfonyl-[5-[[2,2-difluoro-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[benzenesulfonyl-[5-[[2,2-difluoro-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(c2c(NC(=O)C(F)(F)CNC(=O)OCc3ccccc3)cnc3[nH]ccc23)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[benzenesulfonyl-[5-[[2,2-difluoro-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is YCJNDFGBYWSQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N6O7S/c1-33(2,3)49-32(45)41-18-15-24(16-19-41)42(50(46,47)25-12-8-5-9-13-25)28-26-14-17-37-29(26)38-20-27(28)40-30(43)34(35,36)22-39-31(44)48-21-23-10-6-4-7-11-23/h4-14,17,20,24H,15-16,18-19,21-22H2,1-3H3,(H,37,38)(H,39,44)(H,40,43).
What are the key properties of tert-butyl 4-[benzenesulfonyl-[5-[[2,2-difluoro-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[benzenesulfonyl-[5-[[2,2-difluoro-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 712.78 g/mol, XLogP of 5.66, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[benzenesulfonyl-[5-[[2,2-difluoro-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67353008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).