ethane;methyl 3-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C29H49F2N3O5S — CID 143384553

IUPACethane;methyl 3-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCC.CC.CC.CC.CC.CCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(C(=O)OC)cc23)c1F
InChIInChI=1S/C19H19F2N3O5S.5C2H6/c1-3-6-30(27,28)24-14-5-4-13(20)15(16(14)21)17(25)12-9-23-18-11(12)7-10(8-22-18)19(26)29-2;5*1-2/h4-5,7-9,17,24-25H,3,6H2,1-2H3,(H,22,23);5*1-2H3
InChIKeyAPHLADHUAQQYOD-UHFFFAOYSA-N
MW589.79 g/mol
LogP7.99
Rot. Bonds7

About ethane;methyl 3-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethane;methyl 3-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 143384553) has the molecular formula C29H49F2N3O5S and a molecular weight of 589.79 g/mol. Its IUPAC name is ethane;methyl 3-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID143384553
Molecular FormulaC29H49F2N3O5S
Molecular Weight589.79 g/mol
Exact Mass589.34
IUPAC Nameethane;methyl 3-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCC.CC.CC.CC.CC.CCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(C(=O)OC)cc23)c1F
InChIInChI=1S/C19H19F2N3O5S.5C2H6/c1-3-6-30(27,28)24-14-5-4-13(20)15(16(14)21)17(25)12-9-23-18-11(12)7-10(8-22-18)19(26)29-2;5*1-2/h4-5,7-9,17,24-25H,3,6H2,1-2H3,(H,22,23);5*1-2H3
InChIKeyAPHLADHUAQQYOD-UHFFFAOYSA-N
XLogP7.99
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.79
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529741
2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529748
4-[5-[4-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529844
ethyl 4-[4-fluoro-3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71571570
ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599506
Ethyl 4-{2-fluoro-5-[(2-methylacryloyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599508
ethyl 4-[4-fluoro-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89629874
Ethyl 4-{3-[(ethenylsulfonyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89629994
ethyl-4-(3-{[2-(hydroxymethyl)acryloyl]amino}phenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630005
ethyl 4-(3-(2-(methylsulfonamidomethyl)acrylamido)phenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630035
(N-[2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1 sulfonamide)
CID 58086298
3-amino-5-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529747

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethane;methyl 3-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 143384553) is ethane;methyl 3-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethane;methyl 3-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethane;methyl 3-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CC.CC.CC.CC.CC.CCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(C(=O)OC)cc23)c1F.
What is the InChIKey of ethane;methyl 3-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is APHLADHUAQQYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O5S.5C2H6/c1-3-6-30(27,28)24-14-5-4-13(20)15(16(14)21)17(25)12-9-23-18-11(12)7-10(8-22-18)19(26)29-2;5*1-2/h4-5,7-9,17,24-25H,3,6H2,1-2H3,(H,22,23);5*1-2H3.
What are the key properties of ethane;methyl 3-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethane;methyl 3-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 589.79 g/mol, XLogP of 7.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[[2,6-difluoro-3-(propylsulfonylamino)phenyl]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 143384553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).