6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile

C25H26N4O4S — CID 161437252

IUPAC6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(CC(=O)C(CC2CCOCC2)n2ncc3c(S(=O)(=O)C4CC4)cccc32)nc1
InChIInChI=1S/C25H26N4O4S/c26-14-18-4-5-19(27-15-18)13-24(30)23(12-17-8-10-33-11-9-17)29-22-2-1-3-25(21(22)16-28-29)34(31,32)20-6-7-20/h1-5,15-17,20,23H,6-13H2
InChIKeyVYUQEHSIUKINPN-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.41
Rot. Bonds8

About 6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile

6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile (PubChem CID 161437252) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile
PubChem CID161437252
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(CC(=O)C(CC2CCOCC2)n2ncc3c(S(=O)(=O)C4CC4)cccc32)nc1
InChIInChI=1S/C25H26N4O4S/c26-14-18-4-5-19(27-15-18)13-24(30)23(12-17-8-10-33-11-9-17)29-22-2-1-3-25(21(22)16-28-29)34(31,32)20-6-7-20/h1-5,15-17,20,23H,6-13H2
InChIKeyVYUQEHSIUKINPN-UHFFFAOYSA-N
XLogP3.41
TPSA114.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile (CID 161437252) is 6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile is N#Cc1ccc(CC(=O)C(CC2CCOCC2)n2ncc3c(S(=O)(=O)C4CC4)cccc32)nc1.
What is the InChIKey of 6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile?
The InChIKey is VYUQEHSIUKINPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c26-14-18-4-5-19(27-15-18)13-24(30)23(12-17-8-10-33-11-9-17)29-22-2-1-3-25(21(22)16-28-29)34(31,32)20-6-7-20/h1-5,15-17,20,23H,6-13H2.
What are the key properties of 6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile?
6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile has a molecular weight of 478.57 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile is sourced from PubChem (CID 161437252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).