3-[[5-[[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-ethylamino]-1,1,1-trifluoro-5-oxopentan-3-yl]disulfanyl]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-5,5,5-trifluoropentanamide

C31H34Cl2F6N8O2S2 — CID 130450525

IUPAC3-[[5-[[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-ethylamino]-1,1,1-trifluoro-5-oxopentan-3-yl]disulfanyl]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-5,5,5-trifluoropentanamide
SMILESC=N/C=C\C=C(/C)n1cc(N(CC)C(=O)CC(CC(F)(F)F)SSC(CC(=O)N(CC)c2cn(-c3cccnc3)nc2Cl)CC(F)(F)F)c(Cl)n1
InChIInChI=1S/C31H34Cl2F6N8O2S2/c1-5-44(24-18-46(42-28(24)32)20(3)9-7-11-40-4)26(48)13-22(15-30(34,35)36)50-51-23(16-31(37,38)39)14-27(49)45(6-2)25-19-47(43-29(25)33)21-10-8-12-41-17-21/h7-12,17-19,22-23H,4-6,13-16H2,1-3H3/b11-7-,20-9+
InChIKeyHFPGBFQTDAKSHU-DWKVDIKZSA-N
MW799.69 g/mol
LogP9.06
Rot. Bonds17

About 3-[[5-[[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-ethylamino]-1,1,1-trifluoro-5-oxopentan-3-yl]disulfanyl]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-5,5,5-trifluoropentanamide

3-[[5-[[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-ethylamino]-1,1,1-trifluoro-5-oxopentan-3-yl]disulfanyl]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-5,5,5-trifluoropentanamide (PubChem CID 130450525) has the molecular formula C31H34Cl2F6N8O2S2 and a molecular weight of 799.69 g/mol. Its IUPAC name is 3-[[5-[[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-ethylamino]-1,1,1-trifluoro-5-oxopentan-3-yl]disulfanyl]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-5,5,5-trifluoropentanamide.

Molecular Properties

Compound Name3-[[5-[[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-ethylamino]-1,1,1-trifluoro-5-oxopentan-3-yl]disulfanyl]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-5,5,5-trifluoropentanamide
PubChem CID130450525
Molecular FormulaC31H34Cl2F6N8O2S2
Molecular Weight799.69 g/mol
Exact Mass798.15
IUPAC Name3-[[5-[[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-ethylamino]-1,1,1-trifluoro-5-oxopentan-3-yl]disulfanyl]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-5,5,5-trifluoropentanamide
SMILESC=N/C=C\C=C(/C)n1cc(N(CC)C(=O)CC(CC(F)(F)F)SSC(CC(=O)N(CC)c2cn(-c3cccnc3)nc2Cl)CC(F)(F)F)c(Cl)n1
InChIInChI=1S/C31H34Cl2F6N8O2S2/c1-5-44(24-18-46(42-28(24)32)20(3)9-7-11-40-4)26(48)13-22(15-30(34,35)36)50-51-23(16-31(37,38)39)14-27(49)45(6-2)25-19-47(43-29(25)33)21-10-8-12-41-17-21/h7-12,17-19,22-23H,4-6,13-16H2,1-3H3/b11-7-,20-9+
InChIKeyHFPGBFQTDAKSHU-DWKVDIKZSA-N
XLogP9.06
TPSA101.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.69
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-ethylamino]-1,1,1-trifluoro-5-oxopentan-3-yl]disulfanyl]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-5,5,5-trifluoropentanamide?
The IUPAC name of 3-[[5-[[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-ethylamino]-1,1,1-trifluoro-5-oxopentan-3-yl]disulfanyl]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-5,5,5-trifluoropentanamide (CID 130450525) is 3-[[5-[[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-ethylamino]-1,1,1-trifluoro-5-oxopentan-3-yl]disulfanyl]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-5,5,5-trifluoropentanamide.
What is the SMILES notation for 3-[[5-[[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-ethylamino]-1,1,1-trifluoro-5-oxopentan-3-yl]disulfanyl]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-5,5,5-trifluoropentanamide?
The canonical SMILES for 3-[[5-[[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-ethylamino]-1,1,1-trifluoro-5-oxopentan-3-yl]disulfanyl]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-5,5,5-trifluoropentanamide is C=N/C=C\C=C(/C)n1cc(N(CC)C(=O)CC(CC(F)(F)F)SSC(CC(=O)N(CC)c2cn(-c3cccnc3)nc2Cl)CC(F)(F)F)c(Cl)n1.
What is the InChIKey of 3-[[5-[[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-ethylamino]-1,1,1-trifluoro-5-oxopentan-3-yl]disulfanyl]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-5,5,5-trifluoropentanamide?
The InChIKey is HFPGBFQTDAKSHU-DWKVDIKZSA-N. The full InChI is InChI=1S/C31H34Cl2F6N8O2S2/c1-5-44(24-18-46(42-28(24)32)20(3)9-7-11-40-4)26(48)13-22(15-30(34,35)36)50-51-23(16-31(37,38)39)14-27(49)45(6-2)25-19-47(43-29(25)33)21-10-8-12-41-17-21/h7-12,17-19,22-23H,4-6,13-16H2,1-3H3/b11-7-,20-9+.
What are the key properties of 3-[[5-[[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-ethylamino]-1,1,1-trifluoro-5-oxopentan-3-yl]disulfanyl]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-5,5,5-trifluoropentanamide?
3-[[5-[[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-ethylamino]-1,1,1-trifluoro-5-oxopentan-3-yl]disulfanyl]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-5,5,5-trifluoropentanamide has a molecular weight of 799.69 g/mol, XLogP of 9.06, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-ethylamino]-1,1,1-trifluoro-5-oxopentan-3-yl]disulfanyl]-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-5,5,5-trifluoropentanamide is sourced from PubChem (CID 130450525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).