N-[4-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C21H26N6O3S — CID 142561314

IUPACN-[4-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCS(=O)(=O)N1CCC(n2cc(-c3cc(NC(=O)C4CC4)nc4[nH]ccc34)cn2)CC1
InChIInChI=1S/C21H26N6O3S/c1-2-31(29,30)26-9-6-16(7-10-26)27-13-15(12-23-27)18-11-19(25-21(28)14-3-4-14)24-20-17(18)5-8-22-20/h5,8,11-14,16H,2-4,6-7,9-10H2,1H3,(H2,22,24,25,28)
InChIKeyFFTJYFXYCNCXQY-UHFFFAOYSA-N
MW442.55 g/mol
LogP2.76
Rot. Bonds6

About N-[4-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 142561314) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is N-[4-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID142561314
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC NameN-[4-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCS(=O)(=O)N1CCC(n2cc(-c3cc(NC(=O)C4CC4)nc4[nH]ccc34)cn2)CC1
InChIInChI=1S/C21H26N6O3S/c1-2-31(29,30)26-9-6-16(7-10-26)27-13-15(12-23-27)18-11-19(25-21(28)14-3-4-14)24-20-17(18)5-8-22-20/h5,8,11-14,16H,2-4,6-7,9-10H2,1H3,(H2,22,24,25,28)
InChIKeyFFTJYFXYCNCXQY-UHFFFAOYSA-N
XLogP2.76
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 142561314) is N-[4-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is CCS(=O)(=O)N1CCC(n2cc(-c3cc(NC(=O)C4CC4)nc4[nH]ccc34)cn2)CC1.
What is the InChIKey of N-[4-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is FFTJYFXYCNCXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-2-31(29,30)26-9-6-16(7-10-26)27-13-15(12-23-27)18-11-19(25-21(28)14-3-4-14)24-20-17(18)5-8-22-20/h5,8,11-14,16H,2-4,6-7,9-10H2,1H3,(H2,22,24,25,28).
What are the key properties of N-[4-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 442.55 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 142561314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).