1-N-(4-fluorophenyl)-1-N'-[6-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxy-3-pyridinyl]cyclopropane-1,1-dicarboxamide

C29H23FN6O4 — CID 139349211

IUPAC1-N-(4-fluorophenyl)-1-N'-[6-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxy-3-pyridinyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cn3)c2cc1-c1cn[nH]c1
InChIInChI=1S/C29H23FN6O4/c1-39-25-13-23-22(12-21(25)17-14-33-34-15-17)24(8-11-31-23)40-26-7-6-20(16-32-26)36-28(38)29(9-10-29)27(37)35-19-4-2-18(30)3-5-19/h2-8,11-16H,9-10H2,1H3,(H,33,34)(H,35,37)(H,36,38)
InChIKeyUDAUFHAAGAAGNH-UHFFFAOYSA-N
MW538.54 g/mol
LogP5.32
Rot. Bonds8

About 1-N-(4-fluorophenyl)-1-N'-[6-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxy-3-pyridinyl]cyclopropane-1,1-dicarboxamide

1-N-(4-fluorophenyl)-1-N'-[6-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxy-3-pyridinyl]cyclopropane-1,1-dicarboxamide (PubChem CID 139349211) has the molecular formula C29H23FN6O4 and a molecular weight of 538.54 g/mol. Its IUPAC name is 1-N-(4-fluorophenyl)-1-N'-[6-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxy-3-pyridinyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(4-fluorophenyl)-1-N'-[6-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxy-3-pyridinyl]cyclopropane-1,1-dicarboxamide
PubChem CID139349211
Molecular FormulaC29H23FN6O4
Molecular Weight538.54 g/mol
Exact Mass538.18
IUPAC Name1-N-(4-fluorophenyl)-1-N'-[6-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxy-3-pyridinyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cn3)c2cc1-c1cn[nH]c1
InChIInChI=1S/C29H23FN6O4/c1-39-25-13-23-22(12-21(25)17-14-33-34-15-17)24(8-11-31-23)40-26-7-6-20(16-32-26)36-28(38)29(9-10-29)27(37)35-19-4-2-18(30)3-5-19/h2-8,11-16H,9-10H2,1H3,(H,33,34)(H,35,37)(H,36,38)
InChIKeyUDAUFHAAGAAGNH-UHFFFAOYSA-N
XLogP5.32
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-fluorophenyl)-1-N'-[6-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxy-3-pyridinyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-(4-fluorophenyl)-1-N'-[6-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxy-3-pyridinyl]cyclopropane-1,1-dicarboxamide (CID 139349211) is 1-N-(4-fluorophenyl)-1-N'-[6-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxy-3-pyridinyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(4-fluorophenyl)-1-N'-[6-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxy-3-pyridinyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(4-fluorophenyl)-1-N'-[6-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxy-3-pyridinyl]cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cn3)c2cc1-c1cn[nH]c1.
What is the InChIKey of 1-N-(4-fluorophenyl)-1-N'-[6-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxy-3-pyridinyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is UDAUFHAAGAAGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O4/c1-39-25-13-23-22(12-21(25)17-14-33-34-15-17)24(8-11-31-23)40-26-7-6-20(16-32-26)36-28(38)29(9-10-29)27(37)35-19-4-2-18(30)3-5-19/h2-8,11-16H,9-10H2,1H3,(H,33,34)(H,35,37)(H,36,38).
What are the key properties of 1-N-(4-fluorophenyl)-1-N'-[6-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxy-3-pyridinyl]cyclopropane-1,1-dicarboxamide?
1-N-(4-fluorophenyl)-1-N'-[6-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxy-3-pyridinyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 538.54 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-fluorophenyl)-1-N'-[6-[7-methoxy-6-(1H-pyrazol-4-yl)quinolin-4-yl]oxy-3-pyridinyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139349211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).