2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

C27H26F2N4OS — CID 6260437

IUPAC2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2N=C3/C(=C/c4ccc(F)cc4)CCCC3C2c2ccc(F)cc2)sc1C(=O)N(C)C
InChIInChI=1S/C27H26F2N4OS/c1-16-25(26(34)32(2)3)35-27(30-16)33-24(18-9-13-21(29)14-10-18)22-6-4-5-19(23(22)31-33)15-17-7-11-20(28)12-8-17/h7-15,22,24H,4-6H2,1-3H3/b19-15+
InChIKeyCZENQEBSMFTWFN-XDJHFCHBSA-N
MW492.60 g/mol
LogP6.23
Rot. Bonds4

About 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (PubChem CID 6260437) has the molecular formula C27H26F2N4OS and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
PubChem CID6260437
Molecular FormulaC27H26F2N4OS
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2N=C3/C(=C/c4ccc(F)cc4)CCCC3C2c2ccc(F)cc2)sc1C(=O)N(C)C
InChIInChI=1S/C27H26F2N4OS/c1-16-25(26(34)32(2)3)35-27(30-16)33-24(18-9-13-21(29)14-10-18)22-6-4-5-19(23(22)31-33)15-17-7-11-20(28)12-8-17/h7-15,22,24H,4-6H2,1-3H3/b19-15+
InChIKeyCZENQEBSMFTWFN-XDJHFCHBSA-N
XLogP6.23
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (CID 6260437) is 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is Cc1nc(N2N=C3/C(=C/c4ccc(F)cc4)CCCC3C2c2ccc(F)cc2)sc1C(=O)N(C)C.
What is the InChIKey of 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is CZENQEBSMFTWFN-XDJHFCHBSA-N. The full InChI is InChI=1S/C27H26F2N4OS/c1-16-25(26(34)32(2)3)35-27(30-16)33-24(18-9-13-21(29)14-10-18)22-6-4-5-19(23(22)31-33)15-17-7-11-20(28)12-8-17/h7-15,22,24H,4-6H2,1-3H3/b19-15+.
What are the key properties of 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 6260437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).