N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide

C38H27F7N10O3S2 — CID 166910553

About N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide

N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide (PubChem CID 166910553) has the molecular formula C38H27F7N10O3S2 and a molecular weight of 868.82 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide
• PubChem CID: 166910553
• Molecular Formula: C38H27F7N10O3S2
• Molecular Weight: 868.82 g/mol
• Exact Mass: 868.16
• IUPAC Name: N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide
• SMILES: Cn1cnc(-c2nc3nc(C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C#C[C@H]54)c(-c4cccc5c(NS(C)(=O)=O)nn(C)c45)cc3s2)c1
• InChI: InChI=1S/C38H27F7N10O3S2/c1-53-14-26(46-16-53)36-49-35-27(59-36)13-23(20-5-4-6-22-31(20)54(2)51-34(22)52-60(3,57)58)30(48-35)25(11-17-9-18(39)12-19(40)10-17)47-28(56)15-55-33-29(32(50-55)38(43,44)45)21-7-8-24(21)37(33,41)42/h4-6,9-10,12-14,16,21,24-25H,11,15H2,1-3H3,(H,47,56)(H,51,52)/t21-,24+,25?/m0/s1
• InChIKey: CGTLZAJHMQHKIP-NFJZVGLOSA-N
• XLogP: 6.43
• TPSA: 154.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.82
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

The IUPAC name of N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide (CID 166910553) is N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-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-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

The canonical SMILES for N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide is Cn1cnc(-c2nc3nc(C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C#C[C@H]54)c(-c4cccc5c(NS(C)(=O)=O)nn(C)c45)cc3s2)c1.

What is the InChIKey of N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

The InChIKey is CGTLZAJHMQHKIP-NFJZVGLOSA-N. The full InChI is InChI=1S/C38H27F7N10O3S2/c1-53-14-26(46-16-53)36-49-35-27(59-36)13-23(20-5-4-6-22-31(20)54(2)51-34(22)52-60(3,57)58)30(48-35)25(11-17-9-18(39)12-19(40)10-17)47-28(56)15-55-33-29(32(50-55)38(43,44)45)21-7-8-24(21)37(33,41)42/h4-6,9-10,12-14,16,21,24-25H,11,15H2,1-3H3,(H,47,56)(H,51,52)/t21-,24+,25?/m0/s1.

What are the key properties of N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide?

N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide has a molecular weight of 868.82 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(1-methylimidazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetamide is sourced from PubChem (CID 166910553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).