N-[2-[2-[1-[2-[(E)-2-cyclopropylethenyl]-5-[2-(dimethylamino)ethylsulfamoyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide

C34H41FN6O5S — CID 178014115

IUPACN-[2-[2-[1-[2-[(E)-2-cyclopropylethenyl]-5-[2-(dimethylamino)ethylsulfamoyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
SMILESCC(NC(=O)C1CCCN1C(=O)CNC(=O)c1ccc2cc(F)ccc2n1)c1cc(S(=O)(=O)NCCN(C)C)ccc1/C=C/C1CC1
InChIInChI=1S/C34H41FN6O5S/c1-22(28-20-27(47(45,46)37-16-18-40(2)3)13-10-24(28)9-8-23-6-7-23)38-34(44)31-5-4-17-41(31)32(42)21-36-33(43)30-14-11-25-19-26(35)12-15-29(25)39-30/h8-15,19-20,22-23,31,37H,4-7,16-18,21H2,1-3H3,(H,36,43)(H,38,44)/b9-8+
InChIKeyKBTUCBYVQRCGEH-CMDGGOBGSA-N
MW664.80 g/mol
LogP3.24
Rot. Bonds13

About N-[2-[2-[1-[2-[(E)-2-cyclopropylethenyl]-5-[2-(dimethylamino)ethylsulfamoyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide

N-[2-[2-[1-[2-[(E)-2-cyclopropylethenyl]-5-[2-(dimethylamino)ethylsulfamoyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide (PubChem CID 178014115) has the molecular formula C34H41FN6O5S and a molecular weight of 664.80 g/mol. Its IUPAC name is N-[2-[2-[1-[2-[(E)-2-cyclopropylethenyl]-5-[2-(dimethylamino)ethylsulfamoyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[1-[2-[(E)-2-cyclopropylethenyl]-5-[2-(dimethylamino)ethylsulfamoyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
PubChem CID178014115
Molecular FormulaC34H41FN6O5S
Molecular Weight664.80 g/mol
Exact Mass664.28
IUPAC NameN-[2-[2-[1-[2-[(E)-2-cyclopropylethenyl]-5-[2-(dimethylamino)ethylsulfamoyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
SMILESCC(NC(=O)C1CCCN1C(=O)CNC(=O)c1ccc2cc(F)ccc2n1)c1cc(S(=O)(=O)NCCN(C)C)ccc1/C=C/C1CC1
InChIInChI=1S/C34H41FN6O5S/c1-22(28-20-27(47(45,46)37-16-18-40(2)3)13-10-24(28)9-8-23-6-7-23)38-34(44)31-5-4-17-41(31)32(42)21-36-33(43)30-14-11-25-19-26(35)12-15-29(25)39-30/h8-15,19-20,22-23,31,37H,4-7,16-18,21H2,1-3H3,(H,36,43)(H,38,44)/b9-8+
InChIKeyKBTUCBYVQRCGEH-CMDGGOBGSA-N
XLogP3.24
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.80
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[2-[1-[2-[(E)-2-cyclopropylethenyl]-5-[2-(dimethylamino)ethylsulfamoyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[1-[2-[(E)-2-cyclopropylethenyl]-5-[2-(dimethylamino)ethylsulfamoyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide?
The IUPAC name of N-[2-[2-[1-[2-[(E)-2-cyclopropylethenyl]-5-[2-(dimethylamino)ethylsulfamoyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide (CID 178014115) is N-[2-[2-[1-[2-[(E)-2-cyclopropylethenyl]-5-[2-(dimethylamino)ethylsulfamoyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide.
What is the SMILES notation for N-[2-[2-[1-[2-[(E)-2-cyclopropylethenyl]-5-[2-(dimethylamino)ethylsulfamoyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide?
The canonical SMILES for N-[2-[2-[1-[2-[(E)-2-cyclopropylethenyl]-5-[2-(dimethylamino)ethylsulfamoyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide is CC(NC(=O)C1CCCN1C(=O)CNC(=O)c1ccc2cc(F)ccc2n1)c1cc(S(=O)(=O)NCCN(C)C)ccc1/C=C/C1CC1.
What is the InChIKey of N-[2-[2-[1-[2-[(E)-2-cyclopropylethenyl]-5-[2-(dimethylamino)ethylsulfamoyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide?
The InChIKey is KBTUCBYVQRCGEH-CMDGGOBGSA-N. The full InChI is InChI=1S/C34H41FN6O5S/c1-22(28-20-27(47(45,46)37-16-18-40(2)3)13-10-24(28)9-8-23-6-7-23)38-34(44)31-5-4-17-41(31)32(42)21-36-33(43)30-14-11-25-19-26(35)12-15-29(25)39-30/h8-15,19-20,22-23,31,37H,4-7,16-18,21H2,1-3H3,(H,36,43)(H,38,44)/b9-8+.
What are the key properties of N-[2-[2-[1-[2-[(E)-2-cyclopropylethenyl]-5-[2-(dimethylamino)ethylsulfamoyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide?
N-[2-[2-[1-[2-[(E)-2-cyclopropylethenyl]-5-[2-(dimethylamino)ethylsulfamoyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide has a molecular weight of 664.80 g/mol, XLogP of 3.24, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[1-[2-[(E)-2-cyclopropylethenyl]-5-[2-(dimethylamino)ethylsulfamoyl]phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide is sourced from PubChem (CID 178014115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).