3-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile

C22H20N6O2 — CID 118401357

IUPAC3-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile
SMILESC[C@@H](Oc1cc(-c2n[nH]c3ccc(C#N)cc23)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C22H20N6O2/c1-12(15-8-21(29)24-10-15)30-20-7-14(6-19-17(20)11-28(2)27-19)22-16-5-13(9-23)3-4-18(16)25-26-22/h3-7,11-12,15H,8,10H2,1-2H3,(H,24,29)(H,25,26)/t12-,15-/m1/s1
InChIKeySELZDWYMTCVLBQ-IUODEOHRSA-N
MW400.44 g/mol
LogP2.89
Rot. Bonds4

About 3-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile

3-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile (PubChem CID 118401357) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile
PubChem CID118401357
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name3-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile
SMILESC[C@@H](Oc1cc(-c2n[nH]c3ccc(C#N)cc23)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C22H20N6O2/c1-12(15-8-21(29)24-10-15)30-20-7-14(6-19-17(20)11-28(2)27-19)22-16-5-13(9-23)3-4-18(16)25-26-22/h3-7,11-12,15H,8,10H2,1-2H3,(H,24,29)(H,25,26)/t12-,15-/m1/s1
InChIKeySELZDWYMTCVLBQ-IUODEOHRSA-N
XLogP2.89
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile?
The IUPAC name of 3-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile (CID 118401357) is 3-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile.
What is the SMILES notation for 3-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile?
The canonical SMILES for 3-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile is C[C@@H](Oc1cc(-c2n[nH]c3ccc(C#N)cc23)cc2nn(C)cc12)[C@H]1CNC(=O)C1.
What is the InChIKey of 3-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile?
The InChIKey is SELZDWYMTCVLBQ-IUODEOHRSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-12(15-8-21(29)24-10-15)30-20-7-14(6-19-17(20)11-28(2)27-19)22-16-5-13(9-23)3-4-18(16)25-26-22/h3-7,11-12,15H,8,10H2,1-2H3,(H,24,29)(H,25,26)/t12-,15-/m1/s1.
What are the key properties of 3-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile?
3-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile has a molecular weight of 400.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile is sourced from PubChem (CID 118401357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).