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

C19H22N6O3S — CID 138560812

IUPACN-[4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCS(=O)(=O)N1CC(n2cc(-c3cc(NC(=O)C4CC4)nc4[nH]ccc34)cn2)C1
InChIInChI=1S/C19H22N6O3S/c1-2-29(27,28)24-10-14(11-24)25-9-13(8-21-25)16-7-17(23-19(26)12-3-4-12)22-18-15(16)5-6-20-18/h5-9,12,14H,2-4,10-11H2,1H3,(H2,20,22,23,26)
InChIKeyCCXVWHCGKRPOLO-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.98
Rot. Bonds6

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

N-[4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138560812) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138560812
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC NameN-[4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCS(=O)(=O)N1CC(n2cc(-c3cc(NC(=O)C4CC4)nc4[nH]ccc34)cn2)C1
InChIInChI=1S/C19H22N6O3S/c1-2-29(27,28)24-10-14(11-24)25-9-13(8-21-25)16-7-17(23-19(26)12-3-4-12)22-18-15(16)5-6-20-18/h5-9,12,14H,2-4,10-11H2,1H3,(H2,20,22,23,26)
InChIKeyCCXVWHCGKRPOLO-UHFFFAOYSA-N
XLogP1.98
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.98
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-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138560812) is N-[4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is CCS(=O)(=O)N1CC(n2cc(-c3cc(NC(=O)C4CC4)nc4[nH]ccc34)cn2)C1.
What is the InChIKey of N-[4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is CCXVWHCGKRPOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-2-29(27,28)24-10-14(11-24)25-9-13(8-21-25)16-7-17(23-19(26)12-3-4-12)22-18-15(16)5-6-20-18/h5-9,12,14H,2-4,10-11H2,1H3,(H2,20,22,23,26).
What are the key properties of N-[4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[1-(1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 414.49 g/mol, XLogP of 1.98, 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-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138560812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).