N-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C21H21N5O3S — CID 138560804

IUPACN-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCCS(=O)(=O)Nc1ccc(-c2cc(NC(=O)C3CC3)nc3[nH]ccc23)c(C#N)c1
InChIInChI=1S/C21H21N5O3S/c1-2-9-30(28,29)26-15-5-6-16(14(10-15)12-22)18-11-19(25-21(27)13-3-4-13)24-20-17(18)7-8-23-20/h5-8,10-11,13,26H,2-4,9H2,1H3,(H2,23,24,25,27)
InChIKeyROFOUAOFRPOZFY-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.60
Rot. Bonds7

About N-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138560804) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138560804
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCCS(=O)(=O)Nc1ccc(-c2cc(NC(=O)C3CC3)nc3[nH]ccc23)c(C#N)c1
InChIInChI=1S/C21H21N5O3S/c1-2-9-30(28,29)26-15-5-6-16(14(10-15)12-22)18-11-19(25-21(27)13-3-4-13)24-20-17(18)7-8-23-20/h5-8,10-11,13,26H,2-4,9H2,1H3,(H2,23,24,25,27)
InChIKeyROFOUAOFRPOZFY-UHFFFAOYSA-N
XLogP3.60
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl] 3-(propylsulfonylamino)benzoate
CID 175058505
N-[4-[4-(cyclohexylmethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138565848
N-[4-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560771
N-[4-[4-[amino(propylsulfonyl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561553
N-[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560689
N-[4-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138572669
N-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138563380
N-[4-[4-(ethylsulfonylamino)-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopentanecarboxamide
CID 138561457
N-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561871
N-[4-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560717
N-[4-[(3R)-1-(2-cyanoacetyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561019
N-[4-[4-[(6-cyano-3-pyridinyl)sulfanylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138572291

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138560804) is N-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is CCCS(=O)(=O)Nc1ccc(-c2cc(NC(=O)C3CC3)nc3[nH]ccc23)c(C#N)c1.
What is the InChIKey of N-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is ROFOUAOFRPOZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-2-9-30(28,29)26-15-5-6-16(14(10-15)12-22)18-11-19(25-21(27)13-3-4-13)24-20-17(18)7-8-23-20/h5-8,10-11,13,26H,2-4,9H2,1H3,(H2,23,24,25,27).
What are the key properties of N-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 423.50 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-cyano-4-(propylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138560804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).