2-morpholin-4-ylethyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate

C46H49ClF10N8O8S2 — CID 174084841

About 2-morpholin-4-ylethyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate

2-morpholin-4-ylethyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate (PubChem CID 174084841) has the molecular formula C46H49ClF10N8O8S2 and a molecular weight of 1131.51 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate
• PubChem CID: 174084841
• Molecular Formula: C46H49ClF10N8O8S2
• Molecular Weight: 1131.51 g/mol
• Exact Mass: 1130.26
• IUPAC Name: 2-morpholin-4-ylethyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate
• SMILES: C[C@@H]1Cc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(CCC(C)(C)S(C)(=O)=O)ccc3-c3ccc(Cl)c4c(N(C(=O)OCCN5CCOCC5)S(C)(=O)=O)nn(CC(F)(F)F)c34)c2C1(F)F
• InChI: InChI=1S/C46H49ClF10N8O8S2/c1-25-18-32-39(46(55,56)57)60-63(40(32)45(25,53)54)23-35(66)59-34(21-26-19-27(48)22-28(49)20-26)37-30(7-6-29(58-37)10-11-43(2,3)74(4,68)69)31-8-9-33(47)36-38(31)64(24-44(50,51)52)61-41(36)65(75(5,70)71)42(67)73-17-14-62-12-15-72-16-13-62/h6-9,19-20,22,25,34H,10-18,21,23-24H2,1-5H3,(H,59,66)/t25-,34+/m1/s1
• InChIKey: HEKJPGSWNJASSU-GZGVDWRWSA-N
• XLogP: 8.18
• TPSA: 187.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.51
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate?

The IUPAC name of 2-morpholin-4-ylethyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate (CID 174084841) is 2-morpholin-4-ylethyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate.

What is the SMILES notation for 2-morpholin-4-ylethyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate?

The canonical SMILES for 2-morpholin-4-ylethyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate is C[C@@H]1Cc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(CCC(C)(C)S(C)(=O)=O)ccc3-c3ccc(Cl)c4c(N(C(=O)OCCN5CCOCC5)S(C)(=O)=O)nn(CC(F)(F)F)c34)c2C1(F)F.

What is the InChIKey of 2-morpholin-4-ylethyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate?

The InChIKey is HEKJPGSWNJASSU-GZGVDWRWSA-N. The full InChI is InChI=1S/C46H49ClF10N8O8S2/c1-25-18-32-39(46(55,56)57)60-63(40(32)45(25,53)54)23-35(66)59-34(21-26-19-27(48)22-28(49)20-26)37-30(7-6-29(58-37)10-11-43(2,3)74(4,68)69)31-8-9-33(47)36-38(31)64(24-44(50,51)52)61-41(36)65(75(5,70)71)42(67)73-17-14-62-12-15-72-16-13-62/h6-9,19-20,22,25,34H,10-18,21,23-24H2,1-5H3,(H,59,66)/t25-,34+/m1/s1.

What are the key properties of 2-morpholin-4-ylethyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate?

2-morpholin-4-ylethyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate has a molecular weight of 1131.51 g/mol, XLogP of 8.18, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl N-[4-chloro-7-[2-[(1S)-1-[[2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 174084841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).