tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate

C29H31F2N5O4S — CID 157169629

IUPACtert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C29H31F2N5O4S/c1-18-7-9-21(10-8-18)41(38,39)36-17-23(22-13-20(30)14-33-27(22)36)26-32-15-24(31)25(34-26)12-19-6-5-11-35(16-19)28(37)40-29(2,3)4/h7-10,13-15,17,19H,5-6,11-12,16H2,1-4H3/t19-/m1/s1
InChIKeyQTWIZPWKESRWQQ-LJQANCHMSA-N
MW583.66 g/mol
LogP5.51
Rot. Bonds5

About tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 157169629) has the molecular formula C29H31F2N5O4S and a molecular weight of 583.66 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
PubChem CID157169629
Molecular FormulaC29H31F2N5O4S
Molecular Weight583.66 g/mol
Exact Mass583.21
IUPAC Nametert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C29H31F2N5O4S/c1-18-7-9-21(10-8-18)41(38,39)36-17-23(22-13-20(30)14-33-27(22)36)26-32-15-24(31)25(34-26)12-19-6-5-11-35(16-19)28(37)40-29(2,3)4/h7-10,13-15,17,19H,5-6,11-12,16H2,1-4H3/t19-/m1/s1
InChIKeyQTWIZPWKESRWQQ-LJQANCHMSA-N
XLogP5.51
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

US10479795, Example 512
CID 134166378
US10703755, Example 385
CID 138701080
4-[1-(4-Fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 137637111
N-[4-[3-(2-aminopyrimidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]acetamide
CID 137655249
4-[1-[4-(Trifluoromethyl)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 137657325
methyl (3S)-3-[[2-(2,6-difluoro-4-sulfamoylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 154965035
3-[2-[2-(4-Fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 162411029
Tert-butyl 6-(4-fluorophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]sulfonylindole-1-carboxylate
CID 10841330
N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide
CID 57388990
(3S)-N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide
CID 57389075
[5-(7-benzenesulfonyl-4-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)-pyridin-2-yl]-(6-trifluoromethyl-pyridin-3-ylmethyl)-amine
CID 57963061
Propan-2-yl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 58057723

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate (CID 157169629) is tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c3cc(F)cnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is QTWIZPWKESRWQQ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H31F2N5O4S/c1-18-7-9-21(10-8-18)41(38,39)36-17-23(22-13-20(30)14-33-27(22)36)26-32-15-24(31)25(34-26)12-19-6-5-11-35(16-19)28(37)40-29(2,3)4/h7-10,13-15,17,19H,5-6,11-12,16H2,1-4H3/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 583.66 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 157169629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).