2-[(2Z)-2-[1-[5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-fluoro-2-methyl-1H-indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C29H29F5N8S — CID 162674898

IUPAC2-[(2Z)-2-[1-[5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-fluoro-2-methyl-1H-indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCc1[nH]c2cc(F)c(N3CCN(CCN(C)C)CC3)cc2c1/C(=N/Nc1nc(-c2ccc(F)cc2)c(C#N)s1)C(F)(F)F
InChIInChI=1S/C29H29F5N8S/c1-17-25(20-14-23(21(31)15-22(20)36-17)42-12-10-41(11-13-42)9-8-40(2)3)27(29(32,33)34)38-39-28-37-26(24(16-35)43-28)18-4-6-19(30)7-5-18/h4-7,14-15,36H,8-13H2,1-3H3,(H,37,39)/b38-27-
InChIKeyVKKORIAROAMRBW-SPKJYZRXSA-N
MW616.66 g/mol
LogP5.81
Rot. Bonds8

About 2-[(2Z)-2-[1-[5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-fluoro-2-methyl-1H-indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[(2Z)-2-[1-[5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-fluoro-2-methyl-1H-indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 162674898) has the molecular formula C29H29F5N8S and a molecular weight of 616.66 g/mol. Its IUPAC name is 2-[(2Z)-2-[1-[5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-fluoro-2-methyl-1H-indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[1-[5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-fluoro-2-methyl-1H-indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID162674898
Molecular FormulaC29H29F5N8S
Molecular Weight616.66 g/mol
Exact Mass616.22
IUPAC Name2-[(2Z)-2-[1-[5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-fluoro-2-methyl-1H-indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCc1[nH]c2cc(F)c(N3CCN(CCN(C)C)CC3)cc2c1/C(=N/Nc1nc(-c2ccc(F)cc2)c(C#N)s1)C(F)(F)F
InChIInChI=1S/C29H29F5N8S/c1-17-25(20-14-23(21(31)15-22(20)36-17)42-12-10-41(11-13-42)9-8-40(2)3)27(29(32,33)34)38-39-28-37-26(24(16-35)43-28)18-4-6-19(30)7-5-18/h4-7,14-15,36H,8-13H2,1-3H3,(H,37,39)/b38-27-
InChIKeyVKKORIAROAMRBW-SPKJYZRXSA-N
XLogP5.81
TPSA86.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[1-[5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-fluoro-2-methyl-1H-indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(2Z)-2-[1-[5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-fluoro-2-methyl-1H-indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 162674898) is 2-[(2Z)-2-[1-[5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-fluoro-2-methyl-1H-indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(2Z)-2-[1-[5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-fluoro-2-methyl-1H-indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(2Z)-2-[1-[5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-fluoro-2-methyl-1H-indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is Cc1[nH]c2cc(F)c(N3CCN(CCN(C)C)CC3)cc2c1/C(=N/Nc1nc(-c2ccc(F)cc2)c(C#N)s1)C(F)(F)F.
What is the InChIKey of 2-[(2Z)-2-[1-[5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-fluoro-2-methyl-1H-indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is VKKORIAROAMRBW-SPKJYZRXSA-N. The full InChI is InChI=1S/C29H29F5N8S/c1-17-25(20-14-23(21(31)15-22(20)36-17)42-12-10-41(11-13-42)9-8-40(2)3)27(29(32,33)34)38-39-28-37-26(24(16-35)43-28)18-4-6-19(30)7-5-18/h4-7,14-15,36H,8-13H2,1-3H3,(H,37,39)/b38-27-.
What are the key properties of 2-[(2Z)-2-[1-[5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-fluoro-2-methyl-1H-indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[(2Z)-2-[1-[5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-fluoro-2-methyl-1H-indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 616.66 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[1-[5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-fluoro-2-methyl-1H-indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 162674898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).