1-N'-[4-[[2-[[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-methylcarbamoyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C33H39F2N7O4 — CID 68687620

About 1-N'-[4-[[2-[[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-methylcarbamoyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[[2-[[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-methylcarbamoyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 68687620) has the molecular formula C33H39F2N7O4 and a molecular weight of 635.72 g/mol. Its IUPAC name is 1-N'-[4-[[2-[[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-methylcarbamoyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[[2-[[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-methylcarbamoyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 68687620
• Molecular Formula: C33H39F2N7O4
• Molecular Weight: 635.72 g/mol
• Exact Mass: 635.30
• IUPAC Name: 1-N'-[4-[[2-[[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-methylcarbamoyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CN(C)CCN1CCC(N(C)C(=O)Nc2cc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)c(F)c3)ccn2)CC1
• InChI: InChI=1S/C33H39F2N7O4/c1-39(2)18-19-41-16-11-23(12-17-41)40(3)32(45)38-29-21-26(10-15-37-29)46-25-8-9-28(27(35)20-25)42(24-6-4-22(34)5-7-24)31(44)33(13-14-33)30(36)43/h4-10,15,20-21,23H,11-14,16-19H2,1-3H3,(H2,36,43)(H,37,38,45)
• InChIKey: SNEYTMYADMJCML-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 124.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.72
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-methylcarbamoyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[[2-[[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-methylcarbamoyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 68687620) is 1-N'-[4-[[2-[[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-methylcarbamoyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[[2-[[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-methylcarbamoyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[[2-[[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-methylcarbamoyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CN(C)CCN1CCC(N(C)C(=O)Nc2cc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)c(F)c3)ccn2)CC1.

What is the InChIKey of 1-N'-[4-[[2-[[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-methylcarbamoyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is SNEYTMYADMJCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N7O4/c1-39(2)18-19-41-16-11-23(12-17-41)40(3)32(45)38-29-21-26(10-15-37-29)46-25-8-9-28(27(35)20-25)42(24-6-4-22(34)5-7-24)31(44)33(13-14-33)30(36)43/h4-10,15,20-21,23H,11-14,16-19H2,1-3H3,(H2,36,43)(H,37,38,45).

What are the key properties of 1-N'-[4-[[2-[[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-methylcarbamoyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[[2-[[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-methylcarbamoyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 635.72 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[[2-[[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-methylcarbamoyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68687620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).