2-[1-(1-methylcyclopropyl)sulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C19H20N6O2S — CID 129237035

IUPAC2-[1-(1-methylcyclopropyl)sulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC1(S(=O)(=O)N2CC(CC#N)(n3cc(-c4ccnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C19H20N6O2S/c1-18(4-5-18)28(26,27)24-12-19(13-24,6-7-20)25-11-14(10-23-25)15-2-8-21-17-16(15)3-9-22-17/h2-3,8-11H,4-6,12-13H2,1H3,(H,21,22)
InChIKeyKLSXACKMKSRIDU-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.23
Rot. Bonds5

About 2-[1-(1-methylcyclopropyl)sulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-(1-methylcyclopropyl)sulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 129237035) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-[1-(1-methylcyclopropyl)sulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(1-methylcyclopropyl)sulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID129237035
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name2-[1-(1-methylcyclopropyl)sulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC1(S(=O)(=O)N2CC(CC#N)(n3cc(-c4ccnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C19H20N6O2S/c1-18(4-5-18)28(26,27)24-12-19(13-24,6-7-20)25-11-14(10-23-25)15-2-8-21-17-16(15)3-9-22-17/h2-3,8-11H,4-6,12-13H2,1H3,(H,21,22)
InChIKeyKLSXACKMKSRIDU-UHFFFAOYSA-N
XLogP2.23
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylcyclopropyl)sulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(1-methylcyclopropyl)sulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 129237035) is 2-[1-(1-methylcyclopropyl)sulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(1-methylcyclopropyl)sulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(1-methylcyclopropyl)sulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC1(S(=O)(=O)N2CC(CC#N)(n3cc(-c4ccnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of 2-[1-(1-methylcyclopropyl)sulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is KLSXACKMKSRIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-18(4-5-18)28(26,27)24-12-19(13-24,6-7-20)25-11-14(10-23-25)15-2-8-21-17-16(15)3-9-22-17/h2-3,8-11H,4-6,12-13H2,1H3,(H,21,22).
What are the key properties of 2-[1-(1-methylcyclopropyl)sulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(1-methylcyclopropyl)sulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 396.48 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylcyclopropyl)sulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 129237035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).