N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(5-oxopyrrolidin-3-yl)amino]-[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

C38H29F7N10O4S2 — CID 166910513

About N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(5-oxopyrrolidin-3-yl)amino]-[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-[(5-oxopyrrolidin-3-yl)amino]-[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 166910513) has the molecular formula C38H29F7N10O4S2 and a molecular weight of 886.84 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(5-oxopyrrolidin-3-yl)amino]-[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-[(5-oxopyrrolidin-3-yl)amino]-[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: 166910513
• Molecular Formula: C38H29F7N10O4S2
• Molecular Weight: 886.84 g/mol
• Exact Mass: 886.17
• IUPAC Name: N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(5-oxopyrrolidin-3-yl)amino]-[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: Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc4sc(NC5CNC(=O)C5)nc4nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C#C[C@H]43)c21
• InChI: InChI=1S/C38H29F7N10O4S2/c1-54-31-20(4-3-5-22(31)34(52-54)53-61(2,58)59)23-13-26-35(50-36(60-26)47-19-12-27(56)46-14-19)49-30(23)25(10-16-8-17(39)11-18(40)9-16)48-28(57)15-55-33-29(32(51-55)38(43,44)45)21-6-7-24(21)37(33,41)42/h3-5,8-9,11,13,19,21,24-25H,10,12,14-15H2,1-2H3,(H,46,56)(H,48,57)(H,52,53)(H,47,49,50)/t19?,21-,24+,25?/m0/s1
• InChIKey: MASFOHKZTHBDSA-AMNKQSADSA-N
• XLogP: 5.33
• TPSA: 177.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.84
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
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-[(5-oxopyrrolidin-3-yl)amino]-[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-[(5-oxopyrrolidin-3-yl)amino]-[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 166910513) is N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(5-oxopyrrolidin-3-yl)amino]-[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-[(5-oxopyrrolidin-3-yl)amino]-[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-[(5-oxopyrrolidin-3-yl)amino]-[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 Cn1nc(NS(C)(=O)=O)c2cccc(-c3cc4sc(NC5CNC(=O)C5)nc4nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C#C[C@H]43)c21.

What is the InChIKey of N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(5-oxopyrrolidin-3-yl)amino]-[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 MASFOHKZTHBDSA-AMNKQSADSA-N. The full InChI is InChI=1S/C38H29F7N10O4S2/c1-54-31-20(4-3-5-22(31)34(52-54)53-61(2,58)59)23-13-26-35(50-36(60-26)47-19-12-27(56)46-14-19)49-30(23)25(10-16-8-17(39)11-18(40)9-16)48-28(57)15-55-33-29(32(51-55)38(43,44)45)21-6-7-24(21)37(33,41)42/h3-5,8-9,11,13,19,21,24-25H,10,12,14-15H2,1-2H3,(H,46,56)(H,48,57)(H,52,53)(H,47,49,50)/t19?,21-,24+,25?/m0/s1.

What are the key properties of N-[2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(5-oxopyrrolidin-3-yl)amino]-[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-[(5-oxopyrrolidin-3-yl)amino]-[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 886.84 g/mol, XLogP of 5.33, 11 rotatable bonds, 4 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-[(5-oxopyrrolidin-3-yl)amino]-[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 166910513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).