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

C29H31FN6O4 — CID 59596901

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

1-N'-[4-[[2-[[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide (PubChem CID 59596901) has the molecular formula C29H31FN6O4 and a molecular weight of 546.60 g/mol. Its IUPAC name is 1-N'-[4-[[2-[[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[[2-[[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
• PubChem CID: 59596901
• Molecular Formula: C29H31FN6O4
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.24
• IUPAC Name: 1-N'-[4-[[2-[[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
• SMILES: CN(C)[C@H]1CCN(C(=O)Nc2cc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5)CC4)c(F)c3)ccn2)C1
• InChI: InChI=1S/C29H31FN6O4/c1-35(2)20-11-15-36(18-20)28(39)34-25-17-22(10-14-31-25)40-21-8-9-24(23(30)16-21)33-27(38)29(12-13-29)26(37)32-19-6-4-3-5-7-19/h3-10,14,16-17,20H,11-13,15,18H2,1-2H3,(H,32,37)(H,33,38)(H,31,34,39)/t20-/m0/s1
• InChIKey: WUQKWWZPECKZPU-FQEVSTJZSA-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-[[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[[2-[[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide (CID 59596901) is 1-N'-[4-[[2-[[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-[4-[[2-[[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide is CN(C)[C@H]1CCN(C(=O)Nc2cc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5)CC4)c(F)c3)ccn2)C1.

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

The InChIKey is WUQKWWZPECKZPU-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31FN6O4/c1-35(2)20-11-15-36(18-20)28(39)34-25-17-22(10-14-31-25)40-21-8-9-24(23(30)16-21)33-27(38)29(12-13-29)26(37)32-19-6-4-3-5-7-19/h3-10,14,16-17,20H,11-13,15,18H2,1-2H3,(H,32,37)(H,33,38)(H,31,34,39)/t20-/m0/s1.

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

1-N'-[4-[[2-[[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-phenylcyclopropane-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-[[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 59596901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).