4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C19H16F3N7O2S — CID 129236935

IUPAC4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#CCC1(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)CN(S(=O)(=O)CCC(F)(F)F)C1
InChIInChI=1S/C19H16F3N7O2S/c20-19(21,22)3-6-32(30,31)28-11-18(12-28,2-4-23)29-10-14(9-27-29)16-13(7-24)8-26-17-15(16)1-5-25-17/h1,5,8-10H,2-3,6,11-12H2,(H,25,26)
InChIKeyCMKCFDXUANWRKR-UHFFFAOYSA-N
MW463.45 g/mol
LogP2.50
Rot. Bonds6

About 4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 129236935) has the molecular formula C19H16F3N7O2S and a molecular weight of 463.45 g/mol. Its IUPAC name is 4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID129236935
Molecular FormulaC19H16F3N7O2S
Molecular Weight463.45 g/mol
Exact Mass463.10
IUPAC Name4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#CCC1(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)CN(S(=O)(=O)CCC(F)(F)F)C1
InChIInChI=1S/C19H16F3N7O2S/c20-19(21,22)3-6-32(30,31)28-11-18(12-28,2-4-23)29-10-14(9-27-29)16-13(7-24)8-26-17-15(16)1-5-25-17/h1,5,8-10H,2-3,6,11-12H2,(H,25,26)
InChIKeyCMKCFDXUANWRKR-UHFFFAOYSA-N
XLogP2.50
TPSA131.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 129236935) is 4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is N#CCC1(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)CN(S(=O)(=O)CCC(F)(F)F)C1.
What is the InChIKey of 4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is CMKCFDXUANWRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N7O2S/c20-19(21,22)3-6-32(30,31)28-11-18(12-28,2-4-23)29-10-14(9-27-29)16-13(7-24)8-26-17-15(16)1-5-25-17/h1,5,8-10H,2-3,6,11-12H2,(H,25,26).
What are the key properties of 4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 463.45 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(cyanomethyl)-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 129236935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).