methyl 3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-4-oxoquinazoline-7-carboxylate

C37H29ClF6N8O6S — CID 154628937

About methyl 3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-4-oxoquinazoline-7-carboxylate

methyl 3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-4-oxoquinazoline-7-carboxylate (PubChem CID 154628937) has the molecular formula C37H29ClF6N8O6S and a molecular weight of 863.20 g/mol. Its IUPAC name is methyl 3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-4-oxoquinazoline-7-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-4-oxoquinazoline-7-carboxylate
• PubChem CID: 154628937
• Molecular Formula: C37H29ClF6N8O6S
• Molecular Weight: 863.20 g/mol
• Exact Mass: 862.15
• IUPAC Name: methyl 3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-4-oxoquinazoline-7-carboxylate
• SMILES: COC(=O)c1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)nc2c1
• InChI: InChI=1S/C37H29ClF6N8O6S/c1-50-30-25(7-6-22(38)28(30)33(48-50)49-59(3,56)57)52-34(46-23-11-16(36(55)58-2)4-5-19(23)35(52)54)24(10-15-8-17(39)12-18(40)9-15)45-26(53)14-51-31-27(29(47-51)32(41)42)20-13-21(20)37(31,43)44/h4-9,11-12,20-21,24,32H,10,13-14H2,1-3H3,(H,45,53)(H,48,49)/t20-,21+,24-/m0/s1
• InChIKey: XXFQYTDFSIROAM-IMSXRSKXSA-N
• XLogP: 5.81
• TPSA: 172.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.20
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-4-oxoquinazoline-7-carboxylate?

The IUPAC name of methyl 3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-4-oxoquinazoline-7-carboxylate (CID 154628937) is methyl 3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-4-oxoquinazoline-7-carboxylate.

What is the SMILES notation for methyl 3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-4-oxoquinazoline-7-carboxylate?

The canonical SMILES for methyl 3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)nc2c1.

What is the InChIKey of methyl 3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-4-oxoquinazoline-7-carboxylate?

The InChIKey is XXFQYTDFSIROAM-IMSXRSKXSA-N. The full InChI is InChI=1S/C37H29ClF6N8O6S/c1-50-30-25(7-6-22(38)28(30)33(48-50)49-59(3,56)57)52-34(46-23-11-16(36(55)58-2)4-5-19(23)35(52)54)24(10-15-8-17(39)12-18(40)9-15)45-26(53)14-51-31-27(29(47-51)32(41)42)20-13-21(20)37(31,43)44/h4-9,11-12,20-21,24,32H,10,13-14H2,1-3H3,(H,45,53)(H,48,49)/t20-,21+,24-/m0/s1.

What are the key properties of methyl 3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-4-oxoquinazoline-7-carboxylate?

methyl 3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-4-oxoquinazoline-7-carboxylate has a molecular weight of 863.20 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 154628937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).