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

C20H19N5O3S — CID 138561702

IUPACN-[4-[3-cyano-4-(ethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCS(=O)(=O)Nc1ccc(-c2cc(NC(=O)C3CC3)nc3[nH]ccc23)cc1C#N
InChIInChI=1S/C20H19N5O3S/c1-2-29(27,28)25-17-6-5-13(9-14(17)11-21)16-10-18(24-20(26)12-3-4-12)23-19-15(16)7-8-22-19/h5-10,12,25H,2-4H2,1H3,(H2,22,23,24,26)
InChIKeyVYJWXCOYXPPBGY-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.21
Rot. Bonds6

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

N-[4-[3-cyano-4-(ethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138561702) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[4-[3-cyano-4-(ethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[3-cyano-4-(ethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138561702
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC NameN-[4-[3-cyano-4-(ethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCS(=O)(=O)Nc1ccc(-c2cc(NC(=O)C3CC3)nc3[nH]ccc23)cc1C#N
InChIInChI=1S/C20H19N5O3S/c1-2-29(27,28)25-17-6-5-13(9-14(17)11-21)16-10-18(24-20(26)12-3-4-12)23-19-15(16)7-8-22-19/h5-10,12,25H,2-4H2,1H3,(H2,22,23,24,26)
InChIKeyVYJWXCOYXPPBGY-UHFFFAOYSA-N
XLogP3.21
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-4-(ethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[3-cyano-4-(ethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138561702) is N-[4-[3-cyano-4-(ethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[3-cyano-4-(ethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[3-cyano-4-(ethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is CCS(=O)(=O)Nc1ccc(-c2cc(NC(=O)C3CC3)nc3[nH]ccc23)cc1C#N.
What is the InChIKey of N-[4-[3-cyano-4-(ethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is VYJWXCOYXPPBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-2-29(27,28)25-17-6-5-13(9-14(17)11-21)16-10-18(24-20(26)12-3-4-12)23-19-15(16)7-8-22-19/h5-10,12,25H,2-4H2,1H3,(H2,22,23,24,26).
What are the key properties of N-[4-[3-cyano-4-(ethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[3-cyano-4-(ethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 409.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-4-(ethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138561702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).