N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C₄₂H₃₆ClF₁₀N₉O₅S — CID 155925692

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 155925692) has the molecular formula C₄₂H₃₆ClF₁₀N₉O₅S and a molecular weight of 1004.31 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 155925692
• Molecular Formula: C₄₂H₃₆ClF₁₀N₉O₅S
• Molecular Weight: 1004.31 g/mol
• Exact Mass: 1003.21
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: C[C@@H]1CN(c2ccc3c(=O)n(-c4ccc(Cl)c5c(NS(C)(=O)=O)nn(CC(F)(F)F)c45)c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc3c2)C[C@H](C)O1
• InChI: InChI=1S/C42H36ClF10N9O5S/c1-18-14-59(15-19(2)67-18)23-4-5-24-28(12-23)55-38(62(39(24)64)30-7-6-27(43)33-34(30)61(17-40(46,47)48)57-37(33)58-68(3,65)66)29(10-20-8-21(44)11-22(45)9-20)54-31(63)16-60-36-32(35(56-60)42(51,52)53)25-13-26(25)41(36,49)50/h4-9,11-12,18-19,25-26,29H,10,13-17H2,1-3H3,(H,54,63)(H,57,58)/t18-,19+,25-,26+,29-/m0/s1
• InChIKey: BHIJHCYCQNGLDQ-POMDDMCKSA-N
• XLogP: 7.74
• TPSA: 158.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.31
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 155925692) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is C[C@@H]1CN(c2ccc3c(=O)n(-c4ccc(Cl)c5c(NS(C)(=O)=O)nn(CC(F)(F)F)c45)c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc3c2)C[C@H](C)O1.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is BHIJHCYCQNGLDQ-POMDDMCKSA-N. The full InChI is InChI=1S/C42H36ClF10N9O5S/c1-18-14-59(15-19(2)67-18)23-4-5-24-28(12-23)55-38(62(39(24)64)30-7-6-27(43)33-34(30)61(17-40(46,47)48)57-37(33)58-68(3,65)66)29(10-20-8-21(44)11-22(45)9-20)54-31(63)16-60-36-32(35(56-60)42(51,52)53)25-13-26(25)41(36,49)50/h4-9,11-12,18-19,25-26,29H,10,13-17H2,1-3H3,(H,54,63)(H,57,58)/t18-,19+,25-,26+,29-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 1004.31 g/mol, XLogP of 7.74, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 155925692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155925692 — identifiers, structure, computed properties (public domain)

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