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

C33H26ClF6N3O7S — CID 90688340

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

N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 90688340) has the molecular formula C33H26ClF6N3O7S and a molecular weight of 758.09 g/mol. Its IUPAC name is N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]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)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide
• PubChem CID: 90688340
• Molecular Formula: C33H26ClF6N3O7S
• Molecular Weight: 758.09 g/mol
• Exact Mass: 757.11
• IUPAC Name: N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide
• SMILES: COc1ccccc1C1(C(=O)NS(=O)(=O)Cc2ccc(-n3cc4c(OCC(F)(F)F)c5[nH]cccc5c(OCC(F)(F)F)c4c3=O)c(Cl)c2)CC1
• InChI: InChI=1S/C33H26ClF6N3O7S/c1-48-24-7-3-2-6-21(24)31(10-11-31)30(45)42-51(46,47)15-18-8-9-23(22(34)13-18)43-14-20-25(29(43)44)27(49-16-32(35,36)37)19-5-4-12-41-26(19)28(20)50-17-33(38,39)40/h2-9,12-14,41H,10-11,15-17H2,1H3,(H,42,45)
• InChIKey: ANBXOVGPVNSNOF-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.09
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]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)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide (CID 90688340) is N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]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)-1H-pyrrolo[3,4-g]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)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide is COc1ccccc1C1(C(=O)NS(=O)(=O)Cc2ccc(-n3cc4c(OCC(F)(F)F)c5[nH]cccc5c(OCC(F)(F)F)c4c3=O)c(Cl)c2)CC1.

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

The InChIKey is ANBXOVGPVNSNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClF6N3O7S/c1-48-24-7-3-2-6-21(24)31(10-11-31)30(45)42-51(46,47)15-18-8-9-23(22(34)13-18)43-14-20-25(29(43)44)27(49-16-32(35,36)37)19-5-4-12-41-26(19)28(20)50-17-33(38,39)40/h2-9,12-14,41H,10-11,15-17H2,1H3,(H,42,45).

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

N-[[3-chloro-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 758.09 g/mol, XLogP of 6.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 90688340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).