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

C23H21N5O2 — CID 149491621

IUPAC3-[2-methyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile
SMILESC[C@@H](Oc1cc(-c2n[nH]c3ccc(C#N)cc23)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C23H21N5O2/c1-13(15-4-5-17(29)8-15)30-22-10-16(9-21-19(22)12-28(2)27-21)23-18-7-14(11-24)3-6-20(18)25-26-23/h3,6-7,9-10,12-13,15H,4-5,8H2,1-2H3,(H,25,26)/t13-,15+/m1/s1
InChIKeyZFFAXUBLBJHUTA-HIFRSBDPSA-N
MW399.45 g/mol
LogP4.12
Rot. Bonds4

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

3-[2-methyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile (PubChem CID 149491621) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[2-methyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-methyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile
PubChem CID149491621
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name3-[2-methyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile
SMILESC[C@@H](Oc1cc(-c2n[nH]c3ccc(C#N)cc23)cc2nn(C)cc12)[C@H]1CCC(=O)C1
InChIInChI=1S/C23H21N5O2/c1-13(15-4-5-17(29)8-15)30-22-10-16(9-21-19(22)12-28(2)27-21)23-18-7-14(11-24)3-6-20(18)25-26-23/h3,6-7,9-10,12-13,15H,4-5,8H2,1-2H3,(H,25,26)/t13-,15+/m1/s1
InChIKeyZFFAXUBLBJHUTA-HIFRSBDPSA-N
XLogP4.12
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US9914735, Example 16
CID 118401357
US9914735, Example 26
CID 118401360
US9914735, Example 28
CID 118401363
US9914735, Example 36
CID 118401368
US10947243, Example 14
CID 118401376
US10155751, Example 17
CID 126681038
US10155751, Example 19
CID 126681040
(3S)-3-[(1R)-1-[6-[1-(3,3-difluorocyclopentyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclohexan-1-one
CID 139325411
(3S)-3-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
CID 147424961
(3S)-3-[(1R)-1-[6-(5-fluoro-2-pyridinyl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
CID 147489537
(3S)-3-[(1R)-1-[2-methyl-6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]indazol-4-yl]oxyethyl]cyclopentan-1-one
CID 147633531
(3S)-3-[(1R)-1-[6-(1-cyclopropylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
CID 147711085

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile?
The IUPAC name of 3-[2-methyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile (CID 149491621) is 3-[2-methyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile.
What is the SMILES notation for 3-[2-methyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile?
The canonical SMILES for 3-[2-methyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile is C[C@@H](Oc1cc(-c2n[nH]c3ccc(C#N)cc23)cc2nn(C)cc12)[C@H]1CCC(=O)C1.
What is the InChIKey of 3-[2-methyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile?
The InChIKey is ZFFAXUBLBJHUTA-HIFRSBDPSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-13(15-4-5-17(29)8-15)30-22-10-16(9-21-19(22)12-28(2)27-21)23-18-7-14(11-24)3-6-20(18)25-26-23/h3,6-7,9-10,12-13,15H,4-5,8H2,1-2H3,(H,25,26)/t13-,15+/m1/s1.
What are the key properties of 3-[2-methyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile?
3-[2-methyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile has a molecular weight of 399.45 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]-1H-indazole-5-carbonitrile is sourced from PubChem (CID 149491621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).