potassium;(E)-N-[3-[(E)-3-[4-[4-[4-[[butan-2-yl(propyl)amino]methyl]piperidine-1-carbonyl]-2,6-difluorophenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;6-ethyl-3,4,4-trimethyl-1,3-dihydro-2,1-benzoxazine;pentanamide

C62H98F3KN8O4 — CID 177356118

IUPACpotassium;(E)-N-[3-[(E)-3-[4-[4-[4-[[butan-2-yl(propyl)amino]methyl]piperidine-1-carbonyl]-2,6-difluorophenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;6-ethyl-3,4,4-trimethyl-1,3-dihydro-2,1-benzoxazine;pentanamide
SMILESCC.CC.CCCN(CC1CCN(C(=O)c2cc(F)c(C3CCN(C/C(C)=C/c4c(N(F)C(=O)/C=C(\C)NC)ccnc4C)CC3)c(F)c2)CC1)C(C)CC.CCc1ccc2c(c1)C(C)(C)C(C)ON2.[CH2-]CCCC(N)=O.[K+]
InChIInChI=1S/C40H57F3N6O2.C13H19NO.C5H10NO.2C2H6.K/c1-8-16-48(29(5)9-2)26-31-11-19-47(20-12-31)40(51)33-23-35(41)39(36(42)24-33)32-13-17-46(18-14-32)25-27(3)21-34-30(6)45-15-10-37(34)49(43)38(50)22-28(4)44-7;1-5-10-6-7-12-11(8-10)13(3,4)9(2)15-14-12;1-2-3-4-5(6)7;2*1-2;/h10,15,21-24,29,31-32,44H,8-9,11-14,16-20,25-26H2,1-7H3;6-9,14H,5H2,1-4H3;1-4H2,(H2,6,7);2*1-2H3;/q;;-1;;;+1/b27-21+,28-22+;;;;;
InChIKeyZVGUGNOWYIORTJ-KNOVISCDSA-N
MW1115.61 g/mol
LogP10.46
Rot. Bonds18

About potassium;(E)-N-[3-[(E)-3-[4-[4-[4-[[butan-2-yl(propyl)amino]methyl]piperidine-1-carbonyl]-2,6-difluorophenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;6-ethyl-3,4,4-trimethyl-1,3-dihydro-2,1-benzoxazine;pentanamide

potassium;(E)-N-[3-[(E)-3-[4-[4-[4-[[butan-2-yl(propyl)amino]methyl]piperidine-1-carbonyl]-2,6-difluorophenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;6-ethyl-3,4,4-trimethyl-1,3-dihydro-2,1-benzoxazine;pentanamide (PubChem CID 177356118) has the molecular formula C62H98F3KN8O4 and a molecular weight of 1115.61 g/mol. Its IUPAC name is potassium;(E)-N-[3-[(E)-3-[4-[4-[4-[[butan-2-yl(propyl)amino]methyl]piperidine-1-carbonyl]-2,6-difluorophenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;6-ethyl-3,4,4-trimethyl-1,3-dihydro-2,1-benzoxazine;pentanamide.

Molecular Properties

Compound Namepotassium;(E)-N-[3-[(E)-3-[4-[4-[4-[[butan-2-yl(propyl)amino]methyl]piperidine-1-carbonyl]-2,6-difluorophenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;6-ethyl-3,4,4-trimethyl-1,3-dihydro-2,1-benzoxazine;pentanamide
PubChem CID177356118
Molecular FormulaC62H98F3KN8O4
Molecular Weight1115.61 g/mol
Exact Mass1114.73
IUPAC Namepotassium;(E)-N-[3-[(E)-3-[4-[4-[4-[[butan-2-yl(propyl)amino]methyl]piperidine-1-carbonyl]-2,6-difluorophenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;6-ethyl-3,4,4-trimethyl-1,3-dihydro-2,1-benzoxazine;pentanamide
SMILESCC.CC.CCCN(CC1CCN(C(=O)c2cc(F)c(C3CCN(C/C(C)=C/c4c(N(F)C(=O)/C=C(\C)NC)ccnc4C)CC3)c(F)c2)CC1)C(C)CC.CCc1ccc2c(c1)C(C)(C)C(C)ON2.[CH2-]CCCC(N)=O.[K+]
InChIInChI=1S/C40H57F3N6O2.C13H19NO.C5H10NO.2C2H6.K/c1-8-16-48(29(5)9-2)26-31-11-19-47(20-12-31)40(51)33-23-35(41)39(36(42)24-33)32-13-17-46(18-14-32)25-27(3)21-34-30(6)45-15-10-37(34)49(43)38(50)22-28(4)44-7;1-5-10-6-7-12-11(8-10)13(3,4)9(2)15-14-12;1-2-3-4-5(6)7;2*1-2;/h10,15,21-24,29,31-32,44H,8-9,11-14,16-20,25-26H2,1-7H3;6-9,14H,5H2,1-4H3;1-4H2,(H2,6,7);2*1-2H3;/q;;-1;;;+1/b27-21+,28-22+;;;;;
InChIKeyZVGUGNOWYIORTJ-KNOVISCDSA-N
XLogP10.46
TPSA136.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.61
LogP ≤ 510.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze potassium;(E)-N-[3-[(E)-3-[4-[4-[4-[[butan-2-yl(propyl)amino]methyl]piperidine-1-carbonyl]-2,6-difluorophenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;6-ethyl-3,4,4-trimethyl-1,3-dihydro-2,1-benzoxazine;pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;(E)-N-[3-[(E)-3-[4-[4-[4-[[butan-2-yl(propyl)amino]methyl]piperidine-1-carbonyl]-2,6-difluorophenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;6-ethyl-3,4,4-trimethyl-1,3-dihydro-2,1-benzoxazine;pentanamide?
The IUPAC name of potassium;(E)-N-[3-[(E)-3-[4-[4-[4-[[butan-2-yl(propyl)amino]methyl]piperidine-1-carbonyl]-2,6-difluorophenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;6-ethyl-3,4,4-trimethyl-1,3-dihydro-2,1-benzoxazine;pentanamide (CID 177356118) is potassium;(E)-N-[3-[(E)-3-[4-[4-[4-[[butan-2-yl(propyl)amino]methyl]piperidine-1-carbonyl]-2,6-difluorophenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;6-ethyl-3,4,4-trimethyl-1,3-dihydro-2,1-benzoxazine;pentanamide.
What is the SMILES notation for potassium;(E)-N-[3-[(E)-3-[4-[4-[4-[[butan-2-yl(propyl)amino]methyl]piperidine-1-carbonyl]-2,6-difluorophenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;6-ethyl-3,4,4-trimethyl-1,3-dihydro-2,1-benzoxazine;pentanamide?
The canonical SMILES for potassium;(E)-N-[3-[(E)-3-[4-[4-[4-[[butan-2-yl(propyl)amino]methyl]piperidine-1-carbonyl]-2,6-difluorophenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;6-ethyl-3,4,4-trimethyl-1,3-dihydro-2,1-benzoxazine;pentanamide is CC.CC.CCCN(CC1CCN(C(=O)c2cc(F)c(C3CCN(C/C(C)=C/c4c(N(F)C(=O)/C=C(\C)NC)ccnc4C)CC3)c(F)c2)CC1)C(C)CC.CCc1ccc2c(c1)C(C)(C)C(C)ON2.[CH2-]CCCC(N)=O.[K+].
What is the InChIKey of potassium;(E)-N-[3-[(E)-3-[4-[4-[4-[[butan-2-yl(propyl)amino]methyl]piperidine-1-carbonyl]-2,6-difluorophenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;6-ethyl-3,4,4-trimethyl-1,3-dihydro-2,1-benzoxazine;pentanamide?
The InChIKey is ZVGUGNOWYIORTJ-KNOVISCDSA-N. The full InChI is InChI=1S/C40H57F3N6O2.C13H19NO.C5H10NO.2C2H6.K/c1-8-16-48(29(5)9-2)26-31-11-19-47(20-12-31)40(51)33-23-35(41)39(36(42)24-33)32-13-17-46(18-14-32)25-27(3)21-34-30(6)45-15-10-37(34)49(43)38(50)22-28(4)44-7;1-5-10-6-7-12-11(8-10)13(3,4)9(2)15-14-12;1-2-3-4-5(6)7;2*1-2;/h10,15,21-24,29,31-32,44H,8-9,11-14,16-20,25-26H2,1-7H3;6-9,14H,5H2,1-4H3;1-4H2,(H2,6,7);2*1-2H3;/q;;-1;;;+1/b27-21+,28-22+;;;;;.
What are the key properties of potassium;(E)-N-[3-[(E)-3-[4-[4-[4-[[butan-2-yl(propyl)amino]methyl]piperidine-1-carbonyl]-2,6-difluorophenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;6-ethyl-3,4,4-trimethyl-1,3-dihydro-2,1-benzoxazine;pentanamide?
potassium;(E)-N-[3-[(E)-3-[4-[4-[4-[[butan-2-yl(propyl)amino]methyl]piperidine-1-carbonyl]-2,6-difluorophenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;6-ethyl-3,4,4-trimethyl-1,3-dihydro-2,1-benzoxazine;pentanamide has a molecular weight of 1115.61 g/mol, XLogP of 10.46, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(E)-N-[3-[(E)-3-[4-[4-[4-[[butan-2-yl(propyl)amino]methyl]piperidine-1-carbonyl]-2,6-difluorophenyl]piperidin-1-yl]-2-methylprop-1-enyl]-2-methyl-4-pyridinyl]-N-fluoro-3-(methylamino)but-2-enamide;ethane;6-ethyl-3,4,4-trimethyl-1,3-dihydro-2,1-benzoxazine;pentanamide is sourced from PubChem (CID 177356118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).