methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate

C20H22N4O4S — CID 78042404

IUPACmethyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H22N4O4S/c1-28-20(25)13-7-8-14(11-13)23-18-16-9-10-24(19(16)22-12-17(18)21)29(26,27)15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11,21H2,1H3,(H,22,23)
InChIKeyKMILZAFJCOXPTF-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.61
Rot. Bonds5

About methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate

methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate (PubChem CID 78042404) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate
PubChem CID78042404
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Namemethyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H22N4O4S/c1-28-20(25)13-7-8-14(11-13)23-18-16-9-10-24(19(16)22-12-17(18)21)29(26,27)15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11,21H2,1H3,(H,22,23)
InChIKeyKMILZAFJCOXPTF-UHFFFAOYSA-N
XLogP2.61
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1R,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67352141
tert-butyl N-[3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67345228
1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one
CID 160695972
1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
CID 131730634
1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
CID 71212600
1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine
CID 67346810
1-(benzenesulfonyl)-4-N-methylpyrrolo[2,3-b]pyridine-4,5-diamine
CID 177039469
1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine
CID 58394971
N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine
CID 170206885
tert-butyl N-[3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67348748
tert-butyl (3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 155123125
tert-butyl N-[1-[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 123553675

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate (CID 78042404) is methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate is COC(=O)C1CCC(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate?
The InChIKey is KMILZAFJCOXPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-28-20(25)13-7-8-14(11-13)23-18-16-9-10-24(19(16)22-12-17(18)21)29(26,27)15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11,21H2,1H3,(H,22,23).
What are the key properties of methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate?
methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 78042404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).