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

C20H16F2N6O2S — CID 164718250

IUPACcis-(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
SMILESCC(=O)Nc1c(F)c(C)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3n2)c2cn[nH]c12
InChIInChI=1S/C20H16F2N6O2S/c1-7-14(10-6-23-28-16(10)17(15(7)22)24-8(2)29)12-3-4-13-19(25-12)31-20(26-13)27-18(30)9-5-11(9)21/h3-4,6,9,11H,5H2,1-2H3,(H,23,28)(H,24,29)(H,26,27,30)/t9-,11+/m1/s1
InChIKeyOTMUKRDGIRIINM-KOLCDFICSA-N
MW442.45 g/mol
LogP3.94
Rot. Bonds4

About 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

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 (PubChem CID 164718250) has the molecular formula C20H16F2N6O2S and a molecular weight of 442.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID164718250
Molecular FormulaC20H16F2N6O2S
Molecular Weight442.45 g/mol
Exact Mass442.10
IUPAC Namecis-(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
SMILESCC(=O)Nc1c(F)c(C)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3n2)c2cn[nH]c12
InChIInChI=1S/C20H16F2N6O2S/c1-7-14(10-6-23-28-16(10)17(15(7)22)24-8(2)29)12-3-4-13-19(25-12)31-20(26-13)27-18(30)9-5-11(9)21/h3-4,6,9,11H,5H2,1-2H3,(H,23,28)(H,24,29)(H,26,27,30)/t9-,11+/m1/s1
InChIKeyOTMUKRDGIRIINM-KOLCDFICSA-N
XLogP3.94
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[[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
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-[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-[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-fluoro-4-[2-[[4-[(1S,2S)-2-fluorocyclopropyl]-2H-oxet-2-yl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-5-methyl-1H-indazol-7-yl]-N-methylacetamide
CID 163221429
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-6-fluoro-7-(prop-2-enoylamino)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164718364
2-fluoro-N-[6-(7-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504742
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-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-7-ethoxy-6-fluoro-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 163220898

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1c(F)c(C)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3n2)c2cn[nH]c12.
What is the InChIKey of 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?
The InChIKey is OTMUKRDGIRIINM-KOLCDFICSA-N. The full InChI is InChI=1S/C20H16F2N6O2S/c1-7-14(10-6-23-28-16(10)17(15(7)22)24-8(2)29)12-3-4-13-19(25-12)31-20(26-13)27-18(30)9-5-11(9)21/h3-4,6,9,11H,5H2,1-2H3,(H,23,28)(H,24,29)(H,26,27,30)/t9-,11+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 442.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164718250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).