N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide

C37H35F4N9O2S — CID 162530594

About N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide

N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide (PubChem CID 162530594) has the molecular formula C37H35F4N9O2S and a molecular weight of 745.81 g/mol. Its IUPAC name is N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide
• PubChem CID: 162530594
• Molecular Formula: C37H35F4N9O2S
• Molecular Weight: 745.81 g/mol
• Exact Mass: 745.26
• IUPAC Name: N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide
• SMILES: Cn1nc(N)c2cccc(-c3cc4sc(N5CC(C)(O)C5)nc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C3CC3CC4)c21
• InChI: InChI=1S/C37H35F4N9O2S/c1-37(52)15-49(16-37)36-45-35-27(53-36)13-25(21-4-3-5-23-31(21)48(2)47-34(23)42)29(44-35)26(10-17-8-19(38)12-20(39)9-17)43-28(51)14-50-32-22(30(46-50)33(40)41)7-6-18-11-24(18)32/h3-5,8-9,12-13,18,24,26,33,52H,6-7,10-11,14-16H2,1-2H3,(H2,42,47)(H,43,51)/t18?,24?,26-/m0/s1
• InChIKey: LMYMGDORKOWFTR-ZNZMXDNOSA-N
• XLogP: 5.96
• TPSA: 140.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.81
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide (CID 162530594) is N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide is Cn1nc(N)c2cccc(-c3cc4sc(N5CC(C)(O)C5)nc4nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C3CC3CC4)c21.

What is the InChIKey of N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide?

The InChIKey is LMYMGDORKOWFTR-ZNZMXDNOSA-N. The full InChI is InChI=1S/C37H35F4N9O2S/c1-37(52)15-49(16-37)36-45-35-27(53-36)13-25(21-4-3-5-23-31(21)48(2)47-34(23)42)29(44-35)26(10-17-8-19(38)12-20(39)9-17)43-28(51)14-50-32-22(30(46-50)33(40)41)7-6-18-11-24(18)32/h3-5,8-9,12-13,18,24,26,33,52H,6-7,10-11,14-16H2,1-2H3,(H2,42,47)(H,43,51)/t18?,24?,26-/m0/s1.

What are the key properties of N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide?

N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide has a molecular weight of 745.81 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]acetamide is sourced from PubChem (CID 162530594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).