(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C28H20F4N4OS — CID 153379799

IUPAC(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4cc(C(F)(F)F)ccc4s3)CC[C@H]12
InChIInChI=1S/C28H20F4N4OS/c1-14-19-9-8-18-23(17-5-3-4-6-20(17)29)35-36(25(18)27(19,2)12-15(13-33)24(14)37)26-34-21-11-16(28(30,31)32)7-10-22(21)38-26/h3-7,10-12,14,19H,8-9H2,1-2H3/t14-,19-,27-/m1/s1
InChIKeyDZYDAWPJYPHMKQ-FHNDPDEWSA-N
MW536.55 g/mol
LogP6.80
Rot. Bonds2

About (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 153379799) has the molecular formula C28H20F4N4OS and a molecular weight of 536.55 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID153379799
Molecular FormulaC28H20F4N4OS
Molecular Weight536.55 g/mol
Exact Mass536.13
IUPAC Name(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4cc(C(F)(F)F)ccc4s3)CC[C@H]12
InChIInChI=1S/C28H20F4N4OS/c1-14-19-9-8-18-23(17-5-3-4-6-20(17)29)35-36(25(18)27(19,2)12-15(13-33)24(14)37)26-34-21-11-16(28(30,31)32)7-10-22(21)38-26/h3-7,10-12,14,19H,8-9H2,1-2H3/t14-,19-,27-/m1/s1
InChIKeyDZYDAWPJYPHMKQ-FHNDPDEWSA-N
XLogP6.80
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 153379799) is (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4cc(C(F)(F)F)ccc4s3)CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is DZYDAWPJYPHMKQ-FHNDPDEWSA-N. The full InChI is InChI=1S/C28H20F4N4OS/c1-14-19-9-8-18-23(17-5-3-4-6-20(17)29)35-36(25(18)27(19,2)12-15(13-33)24(14)37)26-34-21-11-16(28(30,31)32)7-10-22(21)38-26/h3-7,10-12,14,19H,8-9H2,1-2H3/t14-,19-,27-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 536.55 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153379799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).