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

C42H45FN6O5 — CID 155332104

IUPAC5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-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(NC2CC(CN(c3ccc(C4(C#N)CC4)cc3)c3cc(-c4c(C)noc4C)ccc3C)C2)c(F)cc1C=O
InChIInChI=1S/C42H45FN6O5/c1-25-8-9-29(39-26(2)47-54-27(39)3)20-38(25)49(33-12-10-31(11-13-33)42(24-44)14-15-42)22-28-17-32(18-28)46-36-21-34(30(23-51)19-35(36)43)41(53)48(5)37(7-6-16-50)40(52)45-4/h8-13,16,19-21,23,28,32,37,46H,6-7,14-15,17-18,22H2,1-5H3,(H,45,52)
InChIKeyOMTSYPQYLPYPGV-UHFFFAOYSA-N
MW732.86 g/mol
LogP6.97
Rot. Bonds15

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

5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (PubChem CID 155332104) has the molecular formula C42H45FN6O5 and a molecular weight of 732.86 g/mol. Its IUPAC name is 5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.

Molecular Properties

Compound Name5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
PubChem CID155332104
Molecular FormulaC42H45FN6O5
Molecular Weight732.86 g/mol
Exact Mass732.34
IUPAC Name5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-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(NC2CC(CN(c3ccc(C4(C#N)CC4)cc3)c3cc(-c4c(C)noc4C)ccc3C)C2)c(F)cc1C=O
InChIInChI=1S/C42H45FN6O5/c1-25-8-9-29(39-26(2)47-54-27(39)3)20-38(25)49(33-12-10-31(11-13-33)42(24-44)14-15-42)22-28-17-32(18-28)46-36-21-34(30(23-51)19-35(36)43)41(53)48(5)37(7-6-16-50)40(52)45-4/h8-13,16,19-21,23,28,32,37,46H,6-7,14-15,17-18,22H2,1-5H3,(H,45,52)
InChIKeyOMTSYPQYLPYPGV-UHFFFAOYSA-N
XLogP6.97
TPSA148.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.86
LogP ≤ 56.97
H-Bond Donors ≤ 52
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-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The IUPAC name of 5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (CID 155332104) is 5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.
What is the SMILES notation for 5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The canonical SMILES for 5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-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(NC2CC(CN(c3ccc(C4(C#N)CC4)cc3)c3cc(-c4c(C)noc4C)ccc3C)C2)c(F)cc1C=O.
What is the InChIKey of 5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
The InChIKey is OMTSYPQYLPYPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45FN6O5/c1-25-8-9-29(39-26(2)47-54-27(39)3)20-38(25)49(33-12-10-31(11-13-33)42(24-44)14-15-42)22-28-17-32(18-28)46-36-21-34(30(23-51)19-35(36)43)41(53)48(5)37(7-6-16-50)40(52)45-4/h8-13,16,19-21,23,28,32,37,46H,6-7,14-15,17-18,22H2,1-5H3,(H,45,52).
What are the key properties of 5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?
5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide has a molecular weight of 732.86 g/mol, XLogP of 6.97, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]methyl]cyclobutyl]amino]-4-fluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is sourced from PubChem (CID 155332104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).