N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R,6S)-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
C41H37ClF7N9O5S — CID 155924365
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R,6S)-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
SMILESC[C@@H]1CN(c2ccc3c(=O)n(-c4ccc(Cl)c5c(NS(C)(=O)=O)nn(C)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
InChIInChI=1S/C41H37ClF7N9O5S/c1-18-15-56(16-19(2)63-18)23-5-6-24-28(13-23)51-38(58(39(24)60)30-8-7-27(42)33-34(30)55(3)53-37(33)54-64(4,61)62)29(11-20-9-21(43)12-22(44)10-20)50-31(59)17-57-36-32(35(52-57)41(47,48)49)25-14-26(25)40(36,45)46/h5-10,12-13,18-19,25-26,29H,11,14-17H2,1-4H3,(H,50,59)(H,53,54)/t18-,19+,25-,26+,29-/m0/s1
InChIKeyHUAPJMAVENFOEO-POMDDMCKSA-N
MW936.31 g/mol
LogP6.71
Rot. Bonds10
About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R,6S)-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-methylindazol-7-yl]-7-[(2R,6S)-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 155924365) has the molecular formula C41H37ClF7N9O5S and a molecular weight of 936.31 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R,6S)-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-methylindazol-7-yl]-7-[(2R,6S)-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 | 155924365 |
| Molecular Formula | C41H37ClF7N9O5S |
| Molecular Weight | 936.31 g/mol |
| Exact Mass | 935.22 |
| IUPAC Name | N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R,6S)-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(C)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/C41H37ClF7N9O5S/c1-18-15-56(16-19(2)63-18)23-5-6-24-28(13-23)51-38(58(39(24)60)30-8-7-27(42)33-34(30)55(3)53-37(33)54-64(4,61)62)29(11-20-9-21(43)12-22(44)10-20)50-31(59)17-57-36-32(35(52-57)41(47,48)49)25-14-26(25)40(36,45)46/h5-10,12-13,18-19,25-26,29H,11,14-17H2,1-4H3,(H,50,59)(H,53,54)/t18-,19+,25-,26+,29-/m0/s1 |
| InChIKey | HUAPJMAVENFOEO-POMDDMCKSA-N |
| XLogP | 6.71 |
| TPSA | 158.27 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 64 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 936.31 |
| LogP ≤ 5 | 6.71 |
| 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-methylindazol-7-yl]-7-[(2R,6S)-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-methylindazol-7-yl]-7-[(2R,6S)-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 155924365) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R,6S)-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-methylindazol-7-yl]-7-[(2R,6S)-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-methylindazol-7-yl]-7-[(2R,6S)-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(C)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-methylindazol-7-yl]-7-[(2R,6S)-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 HUAPJMAVENFOEO-POMDDMCKSA-N. The full InChI is InChI=1S/C41H37ClF7N9O5S/c1-18-15-56(16-19(2)63-18)23-5-6-24-28(13-23)51-38(58(39(24)60)30-8-7-27(42)33-34(30)55(3)53-37(33)54-64(4,61)62)29(11-20-9-21(43)12-22(44)10-20)50-31(59)17-57-36-32(35(52-57)41(47,48)49)25-14-26(25)40(36,45)46/h5-10,12-13,18-19,25-26,29H,11,14-17H2,1-4H3,(H,50,59)(H,53,54)/t18-,19+,25-,26+,29-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R,6S)-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-methylindazol-7-yl]-7-[(2R,6S)-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 936.31 g/mol, XLogP of 6.71, 10 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-methylindazol-7-yl]-7-[(2R,6S)-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 155924365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155924365 — identifiers, structure, computed properties (public domain)
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