N-[7-[2-(N,S-dimethylsulfonimidoyl)anilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]cyclopropanecarboxamide

C20H23N5O2S — CID 159159621

IUPACN-[7-[2-(N,S-dimethylsulfonimidoyl)anilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCN=[S@@](C)(=O)c1ccccc1Nc1cc(NC(=O)C2CC2)nc2c1N=C(C)C2
InChIInChI=1S/C20H23N5O2S/c1-12-10-15-19(22-12)16(11-18(24-15)25-20(26)13-8-9-13)23-14-6-4-5-7-17(14)28(3,27)21-2/h4-7,11,13H,8-10H2,1-3H3,(H2,23,24,25,26)/t28-/m0/s1
InChIKeyNCKKAWVHFLVVSK-NDEPHWFRSA-N
MW397.50 g/mol
LogP3.91
Rot. Bonds5

About N-[7-[2-(N,S-dimethylsulfonimidoyl)anilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]cyclopropanecarboxamide

N-[7-[2-(N,S-dimethylsulfonimidoyl)anilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 159159621) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[7-[2-(N,S-dimethylsulfonimidoyl)anilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-[2-(N,S-dimethylsulfonimidoyl)anilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID159159621
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC NameN-[7-[2-(N,S-dimethylsulfonimidoyl)anilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCN=[S@@](C)(=O)c1ccccc1Nc1cc(NC(=O)C2CC2)nc2c1N=C(C)C2
InChIInChI=1S/C20H23N5O2S/c1-12-10-15-19(22-12)16(11-18(24-15)25-20(26)13-8-9-13)23-14-6-4-5-7-17(14)28(3,27)21-2/h4-7,11,13H,8-10H2,1-3H3,(H2,23,24,25,26)/t28-/m0/s1
InChIKeyNCKKAWVHFLVVSK-NDEPHWFRSA-N
XLogP3.91
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-[2-(N,S-dimethylsulfonimidoyl)anilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-[2-(N,S-dimethylsulfonimidoyl)anilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]cyclopropanecarboxamide (CID 159159621) is N-[7-[2-(N,S-dimethylsulfonimidoyl)anilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-[2-(N,S-dimethylsulfonimidoyl)anilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-[2-(N,S-dimethylsulfonimidoyl)anilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]cyclopropanecarboxamide is CN=[S@@](C)(=O)c1ccccc1Nc1cc(NC(=O)C2CC2)nc2c1N=C(C)C2.
What is the InChIKey of N-[7-[2-(N,S-dimethylsulfonimidoyl)anilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is NCKKAWVHFLVVSK-NDEPHWFRSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-12-10-15-19(22-12)16(11-18(24-15)25-20(26)13-8-9-13)23-14-6-4-5-7-17(14)28(3,27)21-2/h4-7,11,13H,8-10H2,1-3H3,(H2,23,24,25,26)/t28-/m0/s1.
What are the key properties of N-[7-[2-(N,S-dimethylsulfonimidoyl)anilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[7-[2-(N,S-dimethylsulfonimidoyl)anilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-(N,S-dimethylsulfonimidoyl)anilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 159159621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).