cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C23H19F5N4O4S2 — CID 165086229

IUPACcis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCOc1c(F)c(SC)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18F2N4O2S2.C2HF3O2/c1-3-29-18-16(23)19(30-2)15(11-8-24-27-17(11)18)9-4-5-13-14(6-9)31-21(25-13)26-20(28)10-7-12(10)22;3-2(4,5)1(6)7/h4-6,8,10,12H,3,7H2,1-2H3,(H,24,27)(H,25,26,28);(H,6,7)/t10-,12+;/m1./s1
InChIKeyDGOFLIPNEIAYOG-IYJPBCIQSA-N
MW574.55 g/mol
LogP6.03
Rot. Bonds6

About cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 165086229) has the molecular formula C23H19F5N4O4S2 and a molecular weight of 574.55 g/mol. Its IUPAC name is cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID165086229
Molecular FormulaC23H19F5N4O4S2
Molecular Weight574.55 g/mol
Exact Mass574.08
IUPAC Namecis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCOc1c(F)c(SC)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18F2N4O2S2.C2HF3O2/c1-3-29-18-16(23)19(30-2)15(11-8-24-27-17(11)18)9-4-5-13-14(6-9)31-21(25-13)26-20(28)10-7-12(10)22;3-2(4,5)1(6)7/h4-6,8,10,12H,3,7H2,1-2H3,(H,24,27)(H,25,26,28);(H,6,7)/t10-,12+;/m1./s1
InChIKeyDGOFLIPNEIAYOG-IYJPBCIQSA-N
XLogP6.03
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.55
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

cis-(1S,2S)-N-[6-(5-chloro-7-ethoxy-6-fluoro-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 163220898
N-[6-(5-chloro-6-fluoro-7-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164718079
cis-(1S,2S)-N-[6-[7-[azetidin-3-ylmethyl(methyl)amino]-5-chloro-6-fluoro-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 164983958
cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(2-methoxyethylsulfanyl)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164718042
cis-(1S,2S)-N-[6-(7-acetyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164717973
6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide
CID 164718328
cis-(1S,2S)-N-[6-(5-chloro-7-cyano-6-fluoro-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164718418
2-fluoro-N-[6-(7-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504742
cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(prop-2-enoylamino)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164718364
(2S)-N-[6-(5-ethynyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164718266
2-[[5-ethyl-6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-1H-indazol-7-yl]sulfanyl]acetic acid
CID 164718046
cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 158155404

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 165086229) is cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is CCOc1c(F)c(SC)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12.O=C(O)C(F)(F)F.
What is the InChIKey of cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DGOFLIPNEIAYOG-IYJPBCIQSA-N. The full InChI is InChI=1S/C21H18F2N4O2S2.C2HF3O2/c1-3-29-18-16(23)19(30-2)15(11-8-24-27-17(11)18)9-4-5-13-14(6-9)31-21(25-13)26-20(28)10-7-12(10)22;3-2(4,5)1(6)7/h4-6,8,10,12H,3,7H2,1-2H3,(H,24,27)(H,25,26,28);(H,6,7)/t10-,12+;/m1./s1.
What are the key properties of cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 574.55 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 165086229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).