carbanide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[3-[4-(fluoromethyl)morpholin-4-ium-4-yl]propoxy]quinoline-4-carboxamide;(2E)-penta-2,4-diene-2-thiolate;uranium(2+)

C31H39F3N5O4SU+ — CID 170605837

IUPACcarbanide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[3-[4-(fluoromethyl)morpholin-4-ium-4-yl]propoxy]quinoline-4-carboxamide;(2E)-penta-2,4-diene-2-thiolate;uranium(2+)
SMILESC=C/C=C(\C)[S-].N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCC[N+]3(CF)CCOCC3)cc12.[CH3-].[U+2]
InChIInChI=1S/C25H28F3N5O4.C5H8S.CH3.U/c26-17-33(7-10-36-11-8-33)6-1-9-37-19-2-3-22-21(12-19)20(4-5-30-22)24(35)31-15-23(34)32-16-25(27,28)13-18(32)14-29;1-3-4-5(2)6;;/h2-5,12,18H,1,6-11,13,15-17H2;3-4,6H,1H2,2H3;1H3;/q;;-1;+2/b;5-4+;;
InChIKeyQFECRVMFHVULKU-DYJDJQMZSA-N
MW872.77 g/mol
LogP4.34
Rot. Bonds10

About carbanide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[3-[4-(fluoromethyl)morpholin-4-ium-4-yl]propoxy]quinoline-4-carboxamide;(2E)-penta-2,4-diene-2-thiolate;uranium(2+)

carbanide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[3-[4-(fluoromethyl)morpholin-4-ium-4-yl]propoxy]quinoline-4-carboxamide;(2E)-penta-2,4-diene-2-thiolate;uranium(2+) (PubChem CID 170605837) has the molecular formula C31H39F3N5O4SU+ and a molecular weight of 872.77 g/mol. Its IUPAC name is carbanide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[3-[4-(fluoromethyl)morpholin-4-ium-4-yl]propoxy]quinoline-4-carboxamide;(2E)-penta-2,4-diene-2-thiolate;uranium(2+).

Molecular Properties

Compound Namecarbanide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[3-[4-(fluoromethyl)morpholin-4-ium-4-yl]propoxy]quinoline-4-carboxamide;(2E)-penta-2,4-diene-2-thiolate;uranium(2+)
PubChem CID170605837
Molecular FormulaC31H39F3N5O4SU+
Molecular Weight872.77 g/mol
Exact Mass872.32
IUPAC Namecarbanide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[3-[4-(fluoromethyl)morpholin-4-ium-4-yl]propoxy]quinoline-4-carboxamide;(2E)-penta-2,4-diene-2-thiolate;uranium(2+)
SMILESC=C/C=C(\C)[S-].N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCC[N+]3(CF)CCOCC3)cc12.[CH3-].[U+2]
InChIInChI=1S/C25H28F3N5O4.C5H8S.CH3.U/c26-17-33(7-10-36-11-8-33)6-1-9-37-19-2-3-22-21(12-19)20(4-5-30-22)24(35)31-15-23(34)32-16-25(27,28)13-18(32)14-29;1-3-4-5(2)6;;/h2-5,12,18H,1,6-11,13,15-17H2;3-4,6H,1H2,2H3;1H3;/q;;-1;+2/b;5-4+;;
InChIKeyQFECRVMFHVULKU-DYJDJQMZSA-N
XLogP4.34
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500872.77
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[3-[4-(fluoromethyl)morpholin-4-ium-4-yl]propoxy]quinoline-4-carboxamide;(2E)-penta-2,4-diene-2-thiolate;uranium(2+)?
The IUPAC name of carbanide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[3-[4-(fluoromethyl)morpholin-4-ium-4-yl]propoxy]quinoline-4-carboxamide;(2E)-penta-2,4-diene-2-thiolate;uranium(2+) (CID 170605837) is carbanide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[3-[4-(fluoromethyl)morpholin-4-ium-4-yl]propoxy]quinoline-4-carboxamide;(2E)-penta-2,4-diene-2-thiolate;uranium(2+).
What is the SMILES notation for carbanide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[3-[4-(fluoromethyl)morpholin-4-ium-4-yl]propoxy]quinoline-4-carboxamide;(2E)-penta-2,4-diene-2-thiolate;uranium(2+)?
The canonical SMILES for carbanide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[3-[4-(fluoromethyl)morpholin-4-ium-4-yl]propoxy]quinoline-4-carboxamide;(2E)-penta-2,4-diene-2-thiolate;uranium(2+) is C=C/C=C(\C)[S-].N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCC[N+]3(CF)CCOCC3)cc12.[CH3-].[U+2].
What is the InChIKey of carbanide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[3-[4-(fluoromethyl)morpholin-4-ium-4-yl]propoxy]quinoline-4-carboxamide;(2E)-penta-2,4-diene-2-thiolate;uranium(2+)?
The InChIKey is QFECRVMFHVULKU-DYJDJQMZSA-N. The full InChI is InChI=1S/C25H28F3N5O4.C5H8S.CH3.U/c26-17-33(7-10-36-11-8-33)6-1-9-37-19-2-3-22-21(12-19)20(4-5-30-22)24(35)31-15-23(34)32-16-25(27,28)13-18(32)14-29;1-3-4-5(2)6;;/h2-5,12,18H,1,6-11,13,15-17H2;3-4,6H,1H2,2H3;1H3;/q;;-1;+2/b;5-4+;;.
What are the key properties of carbanide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[3-[4-(fluoromethyl)morpholin-4-ium-4-yl]propoxy]quinoline-4-carboxamide;(2E)-penta-2,4-diene-2-thiolate;uranium(2+)?
carbanide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[3-[4-(fluoromethyl)morpholin-4-ium-4-yl]propoxy]quinoline-4-carboxamide;(2E)-penta-2,4-diene-2-thiolate;uranium(2+) has a molecular weight of 872.77 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[3-[4-(fluoromethyl)morpholin-4-ium-4-yl]propoxy]quinoline-4-carboxamide;(2E)-penta-2,4-diene-2-thiolate;uranium(2+) is sourced from PubChem (CID 170605837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).