6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]butoxy]quinoline-4-carboxamide

C48H50F4N10O9 — CID 167624178

IUPAC6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]butoxy]quinoline-4-carboxamide
SMILESCCOc1c(NCCCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)c(=O)c1=O.N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCN)cc12
InChIInChI=1S/C27H27F2N5O6.C21H23F2N5O3/c1-2-39-25-22(23(36)24(25)37)32-8-3-4-10-40-17-5-6-20-19(11-17)18(7-9-31-20)26(38)33-14-21(35)34-15-27(28,29)12-16(34)13-30;22-21(23)10-14(11-25)28(13-21)19(29)12-27-20(30)16-5-7-26-18-4-3-15(9-17(16)18)31-8-2-1-6-24/h5-7,9,11,16,32H,2-4,8,10,12,14-15H2,1H3,(H,33,38);3-5,7,9,14H,1-2,6,8,10,12-13,24H2,(H,27,30)/t16-;14-/m00/s1
InChIKeyMVXHROVKRQBGHX-WJNUGGBXSA-N
MW986.98 g/mol
LogP3.83
Rot. Bonds20

About 6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]butoxy]quinoline-4-carboxamide

6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]butoxy]quinoline-4-carboxamide (PubChem CID 167624178) has the molecular formula C48H50F4N10O9 and a molecular weight of 986.98 g/mol. Its IUPAC name is 6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]butoxy]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]butoxy]quinoline-4-carboxamide
PubChem CID167624178
Molecular FormulaC48H50F4N10O9
Molecular Weight986.98 g/mol
Exact Mass986.37
IUPAC Name6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]butoxy]quinoline-4-carboxamide
SMILESCCOc1c(NCCCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)c(=O)c1=O.N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCN)cc12
InChIInChI=1S/C27H27F2N5O6.C21H23F2N5O3/c1-2-39-25-22(23(36)24(25)37)32-8-3-4-10-40-17-5-6-20-19(11-17)18(7-9-31-20)26(38)33-14-21(35)34-15-27(28,29)12-16(34)13-30;22-21(23)10-14(11-25)28(13-21)19(29)12-27-20(30)16-5-7-26-18-4-3-15(9-17(16)18)31-8-2-1-6-24/h5-7,9,11,16,32H,2-4,8,10,12,14-15H2,1H3,(H,33,38);3-5,7,9,14H,1-2,6,8,10,12-13,24H2,(H,27,30)/t16-;14-/m00/s1
InChIKeyMVXHROVKRQBGHX-WJNUGGBXSA-N
XLogP3.83
TPSA272.06 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.98
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]butoxy]quinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]butoxy]quinoline-4-carboxamide?
The IUPAC name of 6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]butoxy]quinoline-4-carboxamide (CID 167624178) is 6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]butoxy]quinoline-4-carboxamide.
What is the SMILES notation for 6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]butoxy]quinoline-4-carboxamide?
The canonical SMILES for 6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]butoxy]quinoline-4-carboxamide is CCOc1c(NCCCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)c(=O)c1=O.N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCCN)cc12.
What is the InChIKey of 6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]butoxy]quinoline-4-carboxamide?
The InChIKey is MVXHROVKRQBGHX-WJNUGGBXSA-N. The full InChI is InChI=1S/C27H27F2N5O6.C21H23F2N5O3/c1-2-39-25-22(23(36)24(25)37)32-8-3-4-10-40-17-5-6-20-19(11-17)18(7-9-31-20)26(38)33-14-21(35)34-15-27(28,29)12-16(34)13-30;22-21(23)10-14(11-25)28(13-21)19(29)12-27-20(30)16-5-7-26-18-4-3-15(9-17(16)18)31-8-2-1-6-24/h5-7,9,11,16,32H,2-4,8,10,12,14-15H2,1H3,(H,33,38);3-5,7,9,14H,1-2,6,8,10,12-13,24H2,(H,27,30)/t16-;14-/m00/s1.
What are the key properties of 6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]butoxy]quinoline-4-carboxamide?
6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]butoxy]quinoline-4-carboxamide has a molecular weight of 986.98 g/mol, XLogP of 3.83, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutoxy)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-[4-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]butoxy]quinoline-4-carboxamide is sourced from PubChem (CID 167624178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).