5-[4-[2-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]ethyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide

C44H49FN6O5 — CID 155331753

IUPAC5-[4-[2-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]ethyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
SMILESCNC(=O)C(CCC=O)N(C)C(=O)c1cc(N2CCC(CCN(c3ccc(C4(C#N)CC4)cc3)c3cc(-c4c(C)noc4C)ccc3C)CC2)c(F)cc1C=O
InChIInChI=1S/C44H49FN6O5/c1-28-8-9-32(41-29(2)48-56-30(41)3)24-39(28)51(35-12-10-34(11-13-35)44(27-46)17-18-44)21-16-31-14-19-50(20-15-31)40-25-36(33(26-53)23-37(40)45)43(55)49(5)38(7-6-22-52)42(54)47-4/h8-13,22-26,31,38H,6-7,14-21H2,1-5H3,(H,47,54)
InChIKeyGPCTXTJAUOZTGZ-UHFFFAOYSA-N
MW760.91 g/mol
LogP7.38
Rot. Bonds15

About 5-[4-[2-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]ethyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide

5-[4-[2-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]ethyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (PubChem CID 155331753) has the molecular formula C44H49FN6O5 and a molecular weight of 760.91 g/mol. Its IUPAC name is 5-[4-[2-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]ethyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.

Molecular Properties

Compound Name5-[4-[2-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]ethyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
PubChem CID155331753
Molecular FormulaC44H49FN6O5
Molecular Weight760.91 g/mol
Exact Mass760.37
IUPAC Name5-[4-[2-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]ethyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
SMILESCNC(=O)C(CCC=O)N(C)C(=O)c1cc(N2CCC(CCN(c3ccc(C4(C#N)CC4)cc3)c3cc(-c4c(C)noc4C)ccc3C)CC2)c(F)cc1C=O
InChIInChI=1S/C44H49FN6O5/c1-28-8-9-32(41-29(2)48-56-30(41)3)24-39(28)51(35-12-10-34(11-13-35)44(27-46)17-18-44)21-16-31-14-19-50(20-15-31)40-25-36(33(26-53)23-37(40)45)43(55)49(5)38(7-6-22-52)42(54)47-4/h8-13,22-26,31,38H,6-7,14-21H2,1-5H3,(H,47,54)
InChIKeyGPCTXTJAUOZTGZ-UHFFFAOYSA-N
XLogP7.38
TPSA139.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.91
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]ethyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The IUPAC name of 5-[4-[2-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]ethyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (CID 155331753) is 5-[4-[2-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]ethyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.
What is the SMILES notation for 5-[4-[2-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]ethyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The canonical SMILES for 5-[4-[2-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]ethyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is CNC(=O)C(CCC=O)N(C)C(=O)c1cc(N2CCC(CCN(c3ccc(C4(C#N)CC4)cc3)c3cc(-c4c(C)noc4C)ccc3C)CC2)c(F)cc1C=O.
What is the InChIKey of 5-[4-[2-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]ethyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The InChIKey is GPCTXTJAUOZTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49FN6O5/c1-28-8-9-32(41-29(2)48-56-30(41)3)24-39(28)51(35-12-10-34(11-13-35)44(27-46)17-18-44)21-16-31-14-19-50(20-15-31)40-25-36(33(26-53)23-37(40)45)43(55)49(5)38(7-6-22-52)42(54)47-4/h8-13,22-26,31,38H,6-7,14-21H2,1-5H3,(H,47,54).
What are the key properties of 5-[4-[2-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]ethyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
5-[4-[2-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]ethyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide has a molecular weight of 760.91 g/mol, XLogP of 7.38, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]ethyl]piperidin-1-yl]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is sourced from PubChem (CID 155331753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).