N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide

C33H28ClF6N3O7S — CID 87284983

About N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide

N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 87284983) has the molecular formula C33H28ClF6N3O7S and a molecular weight of 760.11 g/mol. Its IUPAC name is N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide
• PubChem CID: 87284983
• Molecular Formula: C33H28ClF6N3O7S
• Molecular Weight: 760.11 g/mol
• Exact Mass: 759.12
• IUPAC Name: N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide
• SMILES: COc1ccccc1C1(C(=O)NS(=O)(=O)Cc2ccc(C3NC(OCC(F)(F)F)C4=C3C(=O)C(OCC(F)(F)F)c3cccnc34)c(Cl)c2)CC1
• InChI: InChI=1S/C33H28ClF6N3O7S/c1-48-22-7-3-2-6-20(22)31(10-11-31)30(45)43-51(46,47)14-17-8-9-18(21(34)13-17)26-23-24(29(42-26)50-16-33(38,39)40)25-19(5-4-12-41-25)28(27(23)44)49-15-32(35,36)37/h2-9,12-13,26,28-29,42H,10-11,14-16H2,1H3,(H,43,45)
• InChIKey: MTZDJOVVKSJIDJ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 132.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.11
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide (CID 87284983) is N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide is COc1ccccc1C1(C(=O)NS(=O)(=O)Cc2ccc(C3NC(OCC(F)(F)F)C4=C3C(=O)C(OCC(F)(F)F)c3cccnc34)c(Cl)c2)CC1.

What is the InChIKey of N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide?

The InChIKey is MTZDJOVVKSJIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClF6N3O7S/c1-48-22-7-3-2-6-20(22)31(10-11-31)30(45)43-51(46,47)14-17-8-9-18(21(34)13-17)26-23-24(29(42-26)50-16-33(38,39)40)25-19(5-4-12-41-25)28(27(23)44)49-15-32(35,36)37/h2-9,12-13,26,28-29,42H,10-11,14-16H2,1H3,(H,43,45).

What are the key properties of N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide?

N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 760.11 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 87284983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).