[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate

C21H22N4O5S — CID 175058505

IUPAC[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)Oc2cc(NC(=O)C3CC3)nc3[nH]ccc23)c1
InChIInChI=1S/C21H22N4O5S/c1-2-10-31(28,29)25-15-5-3-4-14(11-15)21(27)30-17-12-18(24-20(26)13-6-7-13)23-19-16(17)8-9-22-19/h3-5,8-9,11-13,25H,2,6-7,10H2,1H3,(H2,22,23,24,26)
InChIKeyBBKFJMBASLOXFZ-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.28
Rot. Bonds8

About [6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate

[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate (PubChem CID 175058505) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is [6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate.

Molecular Properties

Compound Name[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate
PubChem CID175058505
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)Oc2cc(NC(=O)C3CC3)nc3[nH]ccc23)c1
InChIInChI=1S/C21H22N4O5S/c1-2-10-31(28,29)25-15-5-3-4-14(11-15)21(27)30-17-12-18(24-20(26)13-6-7-13)23-19-16(17)8-9-22-19/h3-5,8-9,11-13,25H,2,6-7,10H2,1H3,(H2,22,23,24,26)
InChIKeyBBKFJMBASLOXFZ-UHFFFAOYSA-N
XLogP3.28
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate with MolForge

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Related Compounds

N-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560804
N-[3-(cyclopropanecarbonyl)phenyl]propane-1-sulfonamide
CID 112511038
N-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138565848
(2-oxo-2-piperidin-1-ylethyl) 3-(propylsulfonylamino)benzoate
CID 55553184
N-[4-[(3R)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 142752270
2-[cyclopropyl-[3-(propylsulfonylamino)benzoyl]amino]propanoic acid
CID 119203491
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(propylsulfonylamino)benzoate
CID 51933163
N-[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560689
N-[4-[4-(ethylsulfonylamino)-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopentanecarboxamide
CID 138561457
N,N-dimethyl-3-(propylsulfonylamino)benzamide
CID 46449543
N-[4-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138572669
methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109145173

Frequently Asked Questions

What is the IUPAC name of [6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate?
The IUPAC name of [6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate (CID 175058505) is [6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate.
What is the SMILES notation for [6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate?
The canonical SMILES for [6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate is CCCS(=O)(=O)Nc1cccc(C(=O)Oc2cc(NC(=O)C3CC3)nc3[nH]ccc23)c1.
What is the InChIKey of [6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate?
The InChIKey is BBKFJMBASLOXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-2-10-31(28,29)25-15-5-3-4-14(11-15)21(27)30-17-12-18(24-20(26)13-6-7-13)23-19-16(17)8-9-22-19/h3-5,8-9,11-13,25H,2,6-7,10H2,1H3,(H2,22,23,24,26).
What are the key properties of [6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate?
[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate has a molecular weight of 442.50 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate is sourced from PubChem (CID 175058505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).