N-[1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide

C36H29ClF6N8O4S — CID 123321676

About N-[1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide

N-[1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide (PubChem CID 123321676) has the molecular formula C36H29ClF6N8O4S and a molecular weight of 819.19 g/mol. Its IUPAC name is N-[1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide
• PubChem CID: 123321676
• Molecular Formula: C36H29ClF6N8O4S
• Molecular Weight: 819.19 g/mol
• Exact Mass: 818.16
• IUPAC Name: N-[1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide
• SMILES: CC(=O)Nc1cc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2C#CC32)nc1C
• InChI: InChI=1S/C36H29ClF6N8O4S/c1-15-25(45-16(2)52)13-22(20-6-8-24(37)29-32(20)50(3)48-35(29)49-56(4,54)55)30(44-15)26(11-17-9-18(38)12-19(39)10-17)46-27(53)14-51-33-28(31(47-51)34(40)41)21-5-7-23(21)36(33,42)43/h6,8-10,12-13,21,23,26,34H,11,14H2,1-4H3,(H,45,52)(H,46,53)(H,48,49)
• InChIKey: HQZRQJNEHBTCSR-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 152.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.19
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

The IUPAC name of N-[1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide (CID 123321676) is N-[1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide.

What is the SMILES notation for N-[1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

The canonical SMILES for N-[1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide is CC(=O)Nc1cc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2C#CC32)nc1C.

What is the InChIKey of N-[1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

The InChIKey is HQZRQJNEHBTCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29ClF6N8O4S/c1-15-25(45-16(2)52)13-22(20-6-8-24(37)29-32(20)50(3)48-35(29)49-56(4,54)55)30(44-15)26(11-17-9-18(38)12-19(39)10-17)46-27(53)14-51-33-28(31(47-51)34(40)41)21-5-7-23(21)36(33,42)43/h6,8-10,12-13,21,23,26,34H,11,14H2,1-4H3,(H,45,52)(H,46,53)(H,48,49).

What are the key properties of N-[1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

N-[1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide has a molecular weight of 819.19 g/mol, XLogP of 6.26, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-acetamido-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide is sourced from PubChem (CID 123321676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).