2-[4-[2,3-dimethyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile

C22H26N6O2 — CID 126681038

IUPAC2-[4-[2,3-dimethyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile
SMILESCc1c2c(O[C@H](C)[C@H]3CNC(=O)C3)cc(-c3cnn(C(C)(C)C#N)c3)cc2nn1C
InChIInChI=1S/C22H26N6O2/c1-13-21-18(26-27(13)5)6-15(17-10-25-28(11-17)22(3,4)12-23)7-19(21)30-14(2)16-8-20(29)24-9-16/h6-7,10-11,14,16H,8-9H2,1-5H3,(H,24,29)/t14-,16-/m1/s1
InChIKeySKIUGZXJAYSGSO-GDBMZVCRSA-N
MW406.49 g/mol
LogP2.91
Rot. Bonds5

About 2-[4-[2,3-dimethyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile

2-[4-[2,3-dimethyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 126681038) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[4-[2,3-dimethyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[2,3-dimethyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile
PubChem CID126681038
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name2-[4-[2,3-dimethyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile
SMILESCc1c2c(O[C@H](C)[C@H]3CNC(=O)C3)cc(-c3cnn(C(C)(C)C#N)c3)cc2nn1C
InChIInChI=1S/C22H26N6O2/c1-13-21-18(26-27(13)5)6-15(17-10-25-28(11-17)22(3,4)12-23)7-19(21)30-14(2)16-8-20(29)24-9-16/h6-7,10-11,14,16H,8-9H2,1-5H3,(H,24,29)/t14-,16-/m1/s1
InChIKeySKIUGZXJAYSGSO-GDBMZVCRSA-N
XLogP2.91
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-dimethyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[2,3-dimethyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile (CID 126681038) is 2-[4-[2,3-dimethyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[2,3-dimethyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[2,3-dimethyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile is Cc1c2c(O[C@H](C)[C@H]3CNC(=O)C3)cc(-c3cnn(C(C)(C)C#N)c3)cc2nn1C.
What is the InChIKey of 2-[4-[2,3-dimethyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is SKIUGZXJAYSGSO-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-13-21-18(26-27(13)5)6-15(17-10-25-28(11-17)22(3,4)12-23)7-19(21)30-14(2)16-8-20(29)24-9-16/h6-7,10-11,14,16H,8-9H2,1-5H3,(H,24,29)/t14-,16-/m1/s1.
What are the key properties of 2-[4-[2,3-dimethyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[2,3-dimethyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 406.49 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-dimethyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 126681038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).