bis(2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide);2-cyano-2-methylpropanoic acid;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;methane;4-(pentafluoro-λ6-sulfanyl)aniline

C73H78F24N12O7S3 — CID 167668382

IUPACbis(2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide);2-cyano-2-methylpropanoic acid;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;methane;4-(pentafluoro-λ6-sulfanyl)aniline
SMILESC.CC(C)(C#N)C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1.CC(C)(C#N)C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1.CC(C)(C#N)C(=O)O.Nc1ccc(S(F)(F)(F)(F)F)cc1.O=Cc1cncc(F)c1.[C-]#[N+]C1CCC(F)(F)CC1
InChIInChI=1S/2C24H24F8N4O2S.C7H9F2N.C6H6F5NS.C6H4FNO.C5H7NO2.CH4/c2*1-23(2,14-33)22(38)36(18-3-5-19(6-4-18)39(28,29,30,31)32)20(15-11-16(25)13-34-12-15)21(37)35-17-7-9-24(26,27)10-8-17;1-10-6-2-4-7(8,9)5-3-6;7-13(8,9,10,11)6-3-1-5(12)2-4-6;7-6-1-5(4-9)2-8-3-6;1-5(2,3-6)4(7)8;/h2*3-6,11-13,17,20H,7-10H2,1-2H3,(H,35,37);6H,2-5H2;1-4H,12H2;1-4H;1-2H3,(H,7,8);1H4
InChIKeySYWBSTREMNSDSE-UHFFFAOYSA-N
MW1787.66 g/mol
LogP23.09
Rot. Bonds17

About bis(2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide);2-cyano-2-methylpropanoic acid;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;methane;4-(pentafluoro-λ6-sulfanyl)aniline

bis(2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide);2-cyano-2-methylpropanoic acid;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;methane;4-(pentafluoro-λ6-sulfanyl)aniline (PubChem CID 167668382) has the molecular formula C73H78F24N12O7S3 and a molecular weight of 1787.66 g/mol. Its IUPAC name is bis(2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide);2-cyano-2-methylpropanoic acid;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;methane;4-(pentafluoro-λ6-sulfanyl)aniline.

Molecular Properties

Compound Namebis(2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide);2-cyano-2-methylpropanoic acid;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;methane;4-(pentafluoro-λ6-sulfanyl)aniline
PubChem CID167668382
Molecular FormulaC73H78F24N12O7S3
Molecular Weight1787.66 g/mol
Exact Mass1786.49
IUPAC Namebis(2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide);2-cyano-2-methylpropanoic acid;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;methane;4-(pentafluoro-λ6-sulfanyl)aniline
SMILESC.CC(C)(C#N)C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1.CC(C)(C#N)C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1.CC(C)(C#N)C(=O)O.Nc1ccc(S(F)(F)(F)(F)F)cc1.O=Cc1cncc(F)c1.[C-]#[N+]C1CCC(F)(F)CC1
InChIInChI=1S/2C24H24F8N4O2S.C7H9F2N.C6H6F5NS.C6H4FNO.C5H7NO2.CH4/c2*1-23(2,14-33)22(38)36(18-3-5-19(6-4-18)39(28,29,30,31)32)20(15-11-16(25)13-34-12-15)21(37)35-17-7-9-24(26,27)10-8-17;1-10-6-2-4-7(8,9)5-3-6;7-13(8,9,10,11)6-3-1-5(12)2-4-6;7-6-1-5(4-9)2-8-3-6;1-5(2,3-6)4(7)8;/h2*3-6,11-13,17,20H,7-10H2,1-2H3,(H,35,37);6H,2-5H2;1-4H,12H2;1-4H;1-2H3,(H,7,8);1H4
InChIKeySYWBSTREMNSDSE-UHFFFAOYSA-N
XLogP23.09
TPSA293.61 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001787.66
LogP ≤ 523.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide);2-cyano-2-methylpropanoic acid;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;methane;4-(pentafluoro-λ6-sulfanyl)aniline?
The IUPAC name of bis(2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide);2-cyano-2-methylpropanoic acid;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;methane;4-(pentafluoro-λ6-sulfanyl)aniline (CID 167668382) is bis(2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide);2-cyano-2-methylpropanoic acid;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;methane;4-(pentafluoro-λ6-sulfanyl)aniline.
What is the SMILES notation for bis(2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide);2-cyano-2-methylpropanoic acid;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;methane;4-(pentafluoro-λ6-sulfanyl)aniline?
The canonical SMILES for bis(2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide);2-cyano-2-methylpropanoic acid;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;methane;4-(pentafluoro-λ6-sulfanyl)aniline is C.CC(C)(C#N)C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1.CC(C)(C#N)C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cncc(F)c1.CC(C)(C#N)C(=O)O.Nc1ccc(S(F)(F)(F)(F)F)cc1.O=Cc1cncc(F)c1.[C-]#[N+]C1CCC(F)(F)CC1.
What is the InChIKey of bis(2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide);2-cyano-2-methylpropanoic acid;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;methane;4-(pentafluoro-λ6-sulfanyl)aniline?
The InChIKey is SYWBSTREMNSDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H24F8N4O2S.C7H9F2N.C6H6F5NS.C6H4FNO.C5H7NO2.CH4/c2*1-23(2,14-33)22(38)36(18-3-5-19(6-4-18)39(28,29,30,31)32)20(15-11-16(25)13-34-12-15)21(37)35-17-7-9-24(26,27)10-8-17;1-10-6-2-4-7(8,9)5-3-6;7-13(8,9,10,11)6-3-1-5(12)2-4-6;7-6-1-5(4-9)2-8-3-6;1-5(2,3-6)4(7)8;/h2*3-6,11-13,17,20H,7-10H2,1-2H3,(H,35,37);6H,2-5H2;1-4H,12H2;1-4H;1-2H3,(H,7,8);1H4.
What are the key properties of bis(2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide);2-cyano-2-methylpropanoic acid;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;methane;4-(pentafluoro-λ6-sulfanyl)aniline?
bis(2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide);2-cyano-2-methylpropanoic acid;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;methane;4-(pentafluoro-λ6-sulfanyl)aniline has a molecular weight of 1787.66 g/mol, XLogP of 23.09, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide);2-cyano-2-methylpropanoic acid;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;methane;4-(pentafluoro-λ6-sulfanyl)aniline is sourced from PubChem (CID 167668382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).