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

C20H15ClF2N4O2S — CID 163220898

IUPACcis-(1S,2S)-N-[6-(5-chloro-7-ethoxy-6-fluoro-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCOc1c(F)c(Cl)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12
InChIInChI=1S/C20H15ClF2N4O2S/c1-2-29-18-16(23)15(21)14(10-7-24-27-17(10)18)8-3-4-12-13(5-8)30-20(25-12)26-19(28)9-6-11(9)22/h3-5,7,9,11H,2,6H2,1H3,(H,24,27)(H,25,26,28)/t9-,11+/m1/s1
InChIKeySKBVALODZKDHND-KOLCDFICSA-N
MW448.88 g/mol
LogP5.33
Rot. Bonds5

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

cis-(1S,2S)-N-[6-(5-chloro-7-ethoxy-6-fluoro-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 163220898) has the molecular formula C20H15ClF2N4O2S and a molecular weight of 448.88 g/mol. Its IUPAC name is cis-(1S,2S)-N-[6-(5-chloro-7-ethoxy-6-fluoro-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[6-(5-chloro-7-ethoxy-6-fluoro-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID163220898
Molecular FormulaC20H15ClF2N4O2S
Molecular Weight448.88 g/mol
Exact Mass448.06
IUPAC Namecis-(1S,2S)-N-[6-(5-chloro-7-ethoxy-6-fluoro-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCOc1c(F)c(Cl)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12
InChIInChI=1S/C20H15ClF2N4O2S/c1-2-29-18-16(23)15(21)14(10-7-24-27-17(10)18)8-3-4-12-13(5-8)30-20(25-12)26-19(28)9-6-11(9)22/h3-5,7,9,11H,2,6H2,1H3,(H,24,27)(H,25,26,28)/t9-,11+/m1/s1
InChIKeySKBVALODZKDHND-KOLCDFICSA-N
XLogP5.33
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-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
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-(5-chloro-7-cyano-6-fluoro-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164718418
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
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-(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
2-fluoro-N-[6-(7-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504742
(2S)-N-[6-(5-ethynyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164718266
cis-(1S,2S)-N-[6-(5-chloro-7-cyclopropyloxy-6-fluoro-1H-indazol-4-yl)imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164520432
5-chloro-6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N,N-dimethyl-1H-indazole-7-carboxamide
CID 163221513

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[6-(5-chloro-7-ethoxy-6-fluoro-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of 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) is cis-(1S,2S)-N-[6-(5-chloro-7-ethoxy-6-fluoro-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[6-(5-chloro-7-ethoxy-6-fluoro-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[6-(5-chloro-7-ethoxy-6-fluoro-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is CCOc1c(F)c(Cl)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12.
What is the InChIKey of cis-(1S,2S)-N-[6-(5-chloro-7-ethoxy-6-fluoro-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is SKBVALODZKDHND-KOLCDFICSA-N. The full InChI is InChI=1S/C20H15ClF2N4O2S/c1-2-29-18-16(23)15(21)14(10-7-24-27-17(10)18)8-3-4-12-13(5-8)30-20(25-12)26-19(28)9-6-11(9)22/h3-5,7,9,11H,2,6H2,1H3,(H,24,27)(H,25,26,28)/t9-,11+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[6-(5-chloro-7-ethoxy-6-fluoro-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[6-(5-chloro-7-ethoxy-6-fluoro-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 448.88 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[6-(5-chloro-7-ethoxy-6-fluoro-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 163220898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).