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

C22H20F2N6O2S2 — CID 175707259

About 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

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 (PubChem CID 175707259) has the molecular formula C22H20F2N6O2S2 and a molecular weight of 502.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175707259
• Molecular Formula: C22H20F2N6O2S2
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.11
• IUPAC Name: 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
• SMILES: CCc1c(F)c(SCC(=O)NC)c2[nH]ncc2c1-c1ccc2nc(NC(=O)C3CC3F)sc2n1
• InChI: InChI=1S/C22H20F2N6O2S2/c1-3-9-16(11-7-26-30-18(11)19(17(9)24)33-8-15(31)25-2)13-4-5-14-21(27-13)34-22(28-14)29-20(32)10-6-12(10)23/h4-5,7,10,12H,3,6,8H2,1-2H3,(H,25,31)(H,26,30)(H,28,29,32)
• InChIKey: HRBNYWPGGYGPNC-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCc1c(F)c(SCC(=O)NC)c2[nH]ncc2c1-c1ccc2nc(NC(=O)C3CC3F)sc2n1.

What is the InChIKey of 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?

The InChIKey is HRBNYWPGGYGPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2S2/c1-3-9-16(11-7-26-30-18(11)19(17(9)24)33-8-15(31)25-2)13-4-5-14-21(27-13)34-22(28-14)29-20(32)10-6-12(10)23/h4-5,7,10,12H,3,6,8H2,1-2H3,(H,25,31)(H,26,30)(H,28,29,32).

What are the key properties of 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?

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 has a molecular weight of 502.57 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 175707259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).