(2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile

C30H28FN5O2 — CID 153379853

IUPAC(2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile
SMILESCc1noc(-c2ccc(-n3nc(-c4ccc(F)cc4)c4c3[C@](C)(/C=C(/C#N)C(=O)C(C)C)CCC4)cc2)n1
InChIInChI=1S/C30H28FN5O2/c1-18(2)27(37)22(17-32)16-30(4)15-5-6-25-26(20-7-11-23(31)12-8-20)34-36(28(25)30)24-13-9-21(10-14-24)29-33-19(3)35-38-29/h7-14,16,18H,5-6,15H2,1-4H3/b22-16-/t30-/m0/s1
InChIKeyZNGRXUKEZDUZRQ-MBEFUGNISA-N
MW509.59 g/mol
LogP6.31
Rot. Bonds6

About (2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile

(2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile (PubChem CID 153379853) has the molecular formula C30H28FN5O2 and a molecular weight of 509.59 g/mol. Its IUPAC name is (2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile
PubChem CID153379853
Molecular FormulaC30H28FN5O2
Molecular Weight509.59 g/mol
Exact Mass509.22
IUPAC Name(2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile
SMILESCc1noc(-c2ccc(-n3nc(-c4ccc(F)cc4)c4c3[C@](C)(/C=C(/C#N)C(=O)C(C)C)CCC4)cc2)n1
InChIInChI=1S/C30H28FN5O2/c1-18(2)27(37)22(17-32)16-30(4)15-5-6-25-26(20-7-11-23(31)12-8-20)34-36(28(25)30)24-13-9-21(10-14-24)29-33-19(3)35-38-29/h7-14,16,18H,5-6,15H2,1-4H3/b22-16-/t30-/m0/s1
InChIKeyZNGRXUKEZDUZRQ-MBEFUGNISA-N
XLogP6.31
TPSA97.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile with MolForge

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Related Compounds

3-(1,3-Diphenylpyrazol-5-yl)-5-phenyl-1,2,4-oxadiazole
CID 71814830
1-Phenyl-3-(5-phenyl-1,2,4-oxadiazol-3-yl)-1H-indazole
CID 13415362
(3S)-1-[3-(2,6-difluorophenyl)-1-(4-methylphenyl)indazol-6-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 58051734
(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 148340882
(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 148556483
(5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375622
(5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375689
3-(4-fluorophenyl)-6-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
CID 153379808
(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 156685430
(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 156685493
(5aR,6R,9aR)-3-(2-fluorophenyl)-7-hydroxy-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
CID 158043328
(5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile
CID 161785465

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile?
The IUPAC name of (2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile (CID 153379853) is (2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile.
What is the SMILES notation for (2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile?
The canonical SMILES for (2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile is Cc1noc(-c2ccc(-n3nc(-c4ccc(F)cc4)c4c3[C@](C)(/C=C(/C#N)C(=O)C(C)C)CCC4)cc2)n1.
What is the InChIKey of (2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile?
The InChIKey is ZNGRXUKEZDUZRQ-MBEFUGNISA-N. The full InChI is InChI=1S/C30H28FN5O2/c1-18(2)27(37)22(17-32)16-30(4)15-5-6-25-26(20-7-11-23(31)12-8-20)34-36(28(25)30)24-13-9-21(10-14-24)29-33-19(3)35-38-29/h7-14,16,18H,5-6,15H2,1-4H3/b22-16-/t30-/m0/s1.
What are the key properties of (2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile?
(2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile has a molecular weight of 509.59 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile is sourced from PubChem (CID 153379853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).