6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide

C22H19F2N5O2S — CID 164718328

IUPAC6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide
SMILESCc1c(F)c(C(=O)N(C)C)c2[nH]ncc2c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C22H19F2N5O2S/c1-9-16(12-8-25-28-19(12)17(18(9)24)21(31)29(2)3)10-4-5-14-15(6-10)32-22(26-14)27-20(30)11-7-13(11)23/h4-6,8,11,13H,7H2,1-3H3,(H,25,28)(H,26,27,30)/t11-,13+/m1/s1
InChIKeyOXAROTXDSPTRRD-YPMHNXCESA-N
MW455.49 g/mol
LogP4.29
Rot. Bonds4

About 6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide

6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide (PubChem CID 164718328) has the molecular formula C22H19F2N5O2S and a molecular weight of 455.49 g/mol. Its IUPAC name is 6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide.

Molecular Properties

Compound Name6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide
PubChem CID164718328
Molecular FormulaC22H19F2N5O2S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide
SMILESCc1c(F)c(C(=O)N(C)C)c2[nH]ncc2c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C22H19F2N5O2S/c1-9-16(12-8-25-28-19(12)17(18(9)24)21(31)29(2)3)10-4-5-14-15(6-10)32-22(26-14)27-20(30)11-7-13(11)23/h4-6,8,11,13H,7H2,1-3H3,(H,25,28)(H,26,27,30)/t11-,13+/m1/s1
InChIKeyOXAROTXDSPTRRD-YPMHNXCESA-N
XLogP4.29
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide with MolForge

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Related Compounds

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
N-[6-(5-chloro-6-fluoro-7-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164718079
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
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-7-ethoxy-6-fluoro-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 163220898
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-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-[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-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
(2S)-N-[6-(5-ethynyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164718266
cis-(1S,2S)-2-fluoro-N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504758

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide?
The IUPAC name of 6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide (CID 164718328) is 6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide.
What is the SMILES notation for 6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide?
The canonical SMILES for 6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide is Cc1c(F)c(C(=O)N(C)C)c2[nH]ncc2c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.
What is the InChIKey of 6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide?
The InChIKey is OXAROTXDSPTRRD-YPMHNXCESA-N. The full InChI is InChI=1S/C22H19F2N5O2S/c1-9-16(12-8-25-28-19(12)17(18(9)24)21(31)29(2)3)10-4-5-14-15(6-10)32-22(26-14)27-20(30)11-7-13(11)23/h4-6,8,11,13H,7H2,1-3H3,(H,25,28)(H,26,27,30)/t11-,13+/m1/s1.
What are the key properties of 6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide?
6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide has a molecular weight of 455.49 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-N,N,5-trimethyl-1H-indazole-7-carboxamide is sourced from PubChem (CID 164718328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).