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

C21H17F2N5O3S2 — CID 164718046

IUPAC2-[[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
SMILESCCc1c(F)c(SCC(=O)O)c2[nH]ncc2c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2n1
InChIInChI=1S/C21H17F2N5O3S2/c1-2-8-15(10-6-24-28-17(10)18(16(8)23)32-7-14(29)30)12-3-4-13-20(25-12)33-21(26-13)27-19(31)9-5-11(9)22/h3-4,6,9,11H,2,5,7H2,1H3,(H,24,28)(H,29,30)(H,26,27,31)/t9-,11+/m1/s1
InChIKeyTUKKEMHJFKDPQL-KOLCDFICSA-N
MW489.53 g/mol
LogP4.41
Rot. Bonds7

About 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

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 (PubChem CID 164718046) has the molecular formula C21H17F2N5O3S2 and a molecular weight of 489.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID164718046
Molecular FormulaC21H17F2N5O3S2
Molecular Weight489.53 g/mol
Exact Mass489.07
IUPAC Name2-[[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
SMILESCCc1c(F)c(SCC(=O)O)c2[nH]ncc2c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2n1
InChIInChI=1S/C21H17F2N5O3S2/c1-2-8-15(10-6-24-28-17(10)18(16(8)23)32-7-14(29)30)12-3-4-13-20(25-12)33-21(26-13)27-19(31)9-5-11(9)22/h3-4,6,9,11H,2,5,7H2,1H3,(H,24,28)(H,29,30)(H,26,27,31)/t9-,11+/m1/s1
InChIKeyTUKKEMHJFKDPQL-KOLCDFICSA-N
XLogP4.41
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[5-[5-ethyl-6-fluoro-7-[2-(methylamino)-2-oxoethyl]sulfanyl-1H-indazol-4-yl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 175707259
cis-(1S,2S)-N-[5-(7-acetamido-6-fluoro-5-methyl-1H-indazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164718250
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
cis-(1S,2S)-N-[5-(5-chloro-6-fluoro-1H-indazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 163221426
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-[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-5-ethyl-6-fluoro-1H-indazol-4-yl)imidazo[1,2-b]pyridazin-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164520531
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-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-acetyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164717973
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(F)c(SCC(=O)O)c2[nH]ncc2c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2n1.
What is the InChIKey of 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?
The InChIKey is TUKKEMHJFKDPQL-KOLCDFICSA-N. The full InChI is InChI=1S/C21H17F2N5O3S2/c1-2-8-15(10-6-24-28-17(10)18(16(8)23)32-7-14(29)30)12-3-4-13-20(25-12)33-21(26-13)27-19(31)9-5-11(9)22/h3-4,6,9,11H,2,5,7H2,1H3,(H,24,28)(H,29,30)(H,26,27,31)/t9-,11+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 489.53 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164718046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).