methyl 1-[4-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyclopropane-1-carboxylate

C29H27FN4O5S — CID 90116998

IUPACmethyl 1-[4-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3cnc4[nH]cc(C(=O)c5cccc(NS(=O)(=O)N6CCCC6)c5F)c4c3)cc2)CC1
InChIInChI=1S/C29H27FN4O5S/c1-39-28(36)29(11-12-29)20-9-7-18(8-10-20)19-15-22-23(17-32-27(22)31-16-19)26(35)21-5-4-6-24(25(21)30)33-40(37,38)34-13-2-3-14-34/h4-10,15-17,33H,2-3,11-14H2,1H3,(H,31,32)
InChIKeySTXICIHXTJQHMB-UHFFFAOYSA-N
MW562.62 g/mol
LogP4.56
Rot. Bonds8

About methyl 1-[4-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyclopropane-1-carboxylate (PubChem CID 90116998) has the molecular formula C29H27FN4O5S and a molecular weight of 562.62 g/mol. Its IUPAC name is methyl 1-[4-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyclopropane-1-carboxylate
PubChem CID90116998
Molecular FormulaC29H27FN4O5S
Molecular Weight562.62 g/mol
Exact Mass562.17
IUPAC Namemethyl 1-[4-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3cnc4[nH]cc(C(=O)c5cccc(NS(=O)(=O)N6CCCC6)c5F)c4c3)cc2)CC1
InChIInChI=1S/C29H27FN4O5S/c1-39-28(36)29(11-12-29)20-9-7-18(8-10-20)19-15-22-23(17-32-27(22)31-16-19)26(35)21-5-4-6-24(25(21)30)33-40(37,38)34-13-2-3-14-34/h4-10,15-17,33H,2-3,11-14H2,1H3,(H,31,32)
InChIKeySTXICIHXTJQHMB-UHFFFAOYSA-N
XLogP4.56
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 1-[4-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

Plx8394
CID 90116675
(3S)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 90116353
5-(2-cyclopropylpyrimidin-5-yl)-3-(3-((ethyl(methyl)sulfamoyl)amino)-2,6-difluorobenzoyl)-1H-pyrrolo(2,3-b)pyridine
CID 90116945
N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide
CID 146302404
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
Vemurafenib impurity 5
CID 58087865
5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 60164663
1-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-(4-methylphenyl)urea
CID 156015926
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-fluorobenzenesulfonamide
CID 49778971
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-3-fluorobenzenesulfonamide
CID 49778973
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide
CID 49779108

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyclopropane-1-carboxylate (CID 90116998) is methyl 1-[4-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3cnc4[nH]cc(C(=O)c5cccc(NS(=O)(=O)N6CCCC6)c5F)c4c3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is STXICIHXTJQHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O5S/c1-39-28(36)29(11-12-29)20-9-7-18(8-10-20)19-15-22-23(17-32-27(22)31-16-19)26(35)21-5-4-6-24(25(21)30)33-40(37,38)34-13-2-3-14-34/h4-10,15-17,33H,2-3,11-14H2,1H3,(H,31,32).
What are the key properties of methyl 1-[4-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 562.62 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[3-[2-fluoro-3-(pyrrolidin-1-ylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90116998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).