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

C33H25Cl2F6N3O6S — CID 91278495

IUPAC1-(2,6-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide
SMILESCc1cc(CS(=O)(=O)NC(=O)C2(c3c(Cl)cccc3Cl)CC2)ccc1-n1cc2c(OCC(F)(F)F)c3[nH]cccc3c(OCC(F)(F)F)c2c1=O
InChIInChI=1S/C33H25Cl2F6N3O6S/c1-17-12-18(14-51(47,48)43-30(46)31(9-10-31)25-21(34)5-2-6-22(25)35)7-8-23(17)44-13-20-24(29(44)45)27(49-15-32(36,37)38)19-4-3-11-42-26(19)28(20)50-16-33(39,40)41/h2-8,11-13,42H,9-10,14-16H2,1H3,(H,43,46)
InChIKeyMKCANRGRHRJFJX-UHFFFAOYSA-N
MW776.54 g/mol
LogP7.65
Rot. Bonds10

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

1-(2,6-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide (PubChem CID 91278495) has the molecular formula C33H25Cl2F6N3O6S and a molecular weight of 776.54 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide
PubChem CID91278495
Molecular FormulaC33H25Cl2F6N3O6S
Molecular Weight776.54 g/mol
Exact Mass775.07
IUPAC Name1-(2,6-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide
SMILESCc1cc(CS(=O)(=O)NC(=O)C2(c3c(Cl)cccc3Cl)CC2)ccc1-n1cc2c(OCC(F)(F)F)c3[nH]cccc3c(OCC(F)(F)F)c2c1=O
InChIInChI=1S/C33H25Cl2F6N3O6S/c1-17-12-18(14-51(47,48)43-30(46)31(9-10-31)25-21(34)5-2-6-22(25)35)7-8-23(17)44-13-20-24(29(44)45)27(49-15-32(36,37)38)19-4-3-11-42-26(19)28(20)50-16-33(39,40)41/h2-8,11-13,42H,9-10,14-16H2,1H3,(H,43,46)
InChIKeyMKCANRGRHRJFJX-UHFFFAOYSA-N
XLogP7.65
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.54
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,6-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide (CID 91278495) is 1-(2,6-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,6-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide is Cc1cc(CS(=O)(=O)NC(=O)C2(c3c(Cl)cccc3Cl)CC2)ccc1-n1cc2c(OCC(F)(F)F)c3[nH]cccc3c(OCC(F)(F)F)c2c1=O.
What is the InChIKey of 1-(2,6-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide?
The InChIKey is MKCANRGRHRJFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25Cl2F6N3O6S/c1-17-12-18(14-51(47,48)43-30(46)31(9-10-31)25-21(34)5-2-6-22(25)35)7-8-23(17)44-13-20-24(29(44)45)27(49-15-32(36,37)38)19-4-3-11-42-26(19)28(20)50-16-33(39,40)41/h2-8,11-13,42H,9-10,14-16H2,1H3,(H,43,46).
What are the key properties of 1-(2,6-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide?
1-(2,6-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide has a molecular weight of 776.54 g/mol, XLogP of 7.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-1H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 91278495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).