1-N-[4-[[2-[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C29H31FN6O4 — CID 59596908

About 1-N-[4-[[2-[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[[2-[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 59596908) has the molecular formula C29H31FN6O4 and a molecular weight of 546.60 g/mol. Its IUPAC name is 1-N-[4-[[2-[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[[2-[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 59596908
• Molecular Formula: C29H31FN6O4
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.24
• IUPAC Name: 1-N-[4-[[2-[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CN(C)[C@@H]1CCN(C(=O)Nc2cc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccn2)C1
• InChI: InChI=1S/C29H31FN6O4/c1-35(2)22-12-16-36(18-22)28(39)34-25-17-24(11-15-31-25)40-23-9-7-21(8-10-23)33-27(38)29(13-14-29)26(37)32-20-5-3-19(30)4-6-20/h3-11,15,17,22H,12-14,16,18H2,1-2H3,(H,32,37)(H,33,38)(H,31,34,39)/t22-/m1/s1
• InChIKey: LWZCRRRKONWGRI-JOCHJYFZSA-N
• XLogP: 4.54
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[[2-[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[[2-[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 59596908) is 1-N-[4-[[2-[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-[[2-[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[[2-[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CN(C)[C@@H]1CCN(C(=O)Nc2cc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccn2)C1.

What is the InChIKey of 1-N-[4-[[2-[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is LWZCRRRKONWGRI-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H31FN6O4/c1-35(2)22-12-16-36(18-22)28(39)34-25-17-24(11-15-31-25)40-23-9-7-21(8-10-23)33-27(38)29(13-14-29)26(37)32-20-5-3-19(30)4-6-20/h3-11,15,17,22H,12-14,16,18H2,1-2H3,(H,32,37)(H,33,38)(H,31,34,39)/t22-/m1/s1.

What are the key properties of 1-N-[4-[[2-[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[[2-[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 546.60 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[[2-[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 59596908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).