4-[[4-[3-[(1R)-1-[[5-[3-(cyclopropylamino)azetidin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide

C55H66N10O5 — CID 174284307

About 4-[[4-[3-[(1R)-1-[[5-[3-(cyclopropylamino)azetidin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide

4-[[4-[3-[(1R)-1-[[5-[3-(cyclopropylamino)azetidin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide (PubChem CID 174284307) has the molecular formula C55H66N10O5 and a molecular weight of 947.20 g/mol. Its IUPAC name is 4-[[4-[3-[(1R)-1-[[5-[3-(cyclopropylamino)azetidin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[3-[(1R)-1-[[5-[3-(cyclopropylamino)azetidin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide
• PubChem CID: 174284307
• Molecular Formula: C55H66N10O5
• Molecular Weight: 947.20 g/mol
• Exact Mass: 946.52
• IUPAC Name: 4-[[4-[3-[(1R)-1-[[5-[3-(cyclopropylamino)azetidin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide
• SMILES: COc1cc(-c2cnn(Cc3cc(C)c(C(=O)N[C@H](C)c4cc(OC)cc(-c5cnn(C)c5)c4)cc3N3CC(N4CCOCC4)C3)c2)cc([C@@H](C)NC(=O)c2cc(N3CC(NC4CC4)C3)ccc2C)c1
• InChI: InChI=1S/C55H66N10O5/c1-34-8-11-47(63-30-46(31-63)60-45-9-10-45)23-51(34)54(66)58-36(3)39-18-41(22-50(20-39)69-7)44-26-57-65(29-44)28-42-16-35(2)52(24-53(42)64-32-48(33-64)62-12-14-70-15-13-62)55(67)59-37(4)38-17-40(21-49(19-38)68-6)43-25-56-61(5)27-43/h8,11,16-27,29,36-37,45-46,48,60H,9-10,12-15,28,30-33H2,1-7H3,(H,58,66)(H,59,67)/t36-,37-/m1/s1
• InChIKey: QMCUFVUXJLEKRP-FZNHDDJXSA-N
• XLogP: 7.08
• TPSA: 143.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.20
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[(1R)-1-[[5-[3-(cyclopropylamino)azetidin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide?

The IUPAC name of 4-[[4-[3-[(1R)-1-[[5-[3-(cyclopropylamino)azetidin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide (CID 174284307) is 4-[[4-[3-[(1R)-1-[[5-[3-(cyclopropylamino)azetidin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide.

What is the SMILES notation for 4-[[4-[3-[(1R)-1-[[5-[3-(cyclopropylamino)azetidin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide?

The canonical SMILES for 4-[[4-[3-[(1R)-1-[[5-[3-(cyclopropylamino)azetidin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide is COc1cc(-c2cnn(Cc3cc(C)c(C(=O)N[C@H](C)c4cc(OC)cc(-c5cnn(C)c5)c4)cc3N3CC(N4CCOCC4)C3)c2)cc([C@@H](C)NC(=O)c2cc(N3CC(NC4CC4)C3)ccc2C)c1.

What is the InChIKey of 4-[[4-[3-[(1R)-1-[[5-[3-(cyclopropylamino)azetidin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide?

The InChIKey is QMCUFVUXJLEKRP-FZNHDDJXSA-N. The full InChI is InChI=1S/C55H66N10O5/c1-34-8-11-47(63-30-46(31-63)60-45-9-10-45)23-51(34)54(66)58-36(3)39-18-41(22-50(20-39)69-7)44-26-57-65(29-44)28-42-16-35(2)52(24-53(42)64-32-48(33-64)62-12-14-70-15-13-62)55(67)59-37(4)38-17-40(21-49(19-38)68-6)43-25-56-61(5)27-43/h8,11,16-27,29,36-37,45-46,48,60H,9-10,12-15,28,30-33H2,1-7H3,(H,58,66)(H,59,67)/t36-,37-/m1/s1.

What are the key properties of 4-[[4-[3-[(1R)-1-[[5-[3-(cyclopropylamino)azetidin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide?

4-[[4-[3-[(1R)-1-[[5-[3-(cyclopropylamino)azetidin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide has a molecular weight of 947.20 g/mol, XLogP of 7.08, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[(1R)-1-[[5-[3-(cyclopropylamino)azetidin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]pyrazol-1-yl]methyl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(3-morpholin-4-ylazetidin-1-yl)benzamide is sourced from PubChem (CID 174284307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).