4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide

C32H33FN6O4 — CID 166177029

IUPAC4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)cc3F)c2cc1C(N)=O
InChIInChI=1S/C32H33FN6O4/c1-39-16-23(31(41)37-32-13-17-7-18(14-32)9-19(8-17)15-32)30(38-39)36-20-3-4-27(24(33)10-20)43-26-5-6-35-25-12-28(42-2)22(29(34)40)11-21(25)26/h3-6,10-12,16-19H,7-9,13-15H2,1-2H3,(H2,34,40)(H,36,38)(H,37,41)
InChIKeyVOBRHACDFXTQMQ-UHFFFAOYSA-N
MW584.65 g/mol
LogP5.45
Rot. Bonds8

About 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide

4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 166177029) has the molecular formula C32H33FN6O4 and a molecular weight of 584.65 g/mol. Its IUPAC name is 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID166177029
Molecular FormulaC32H33FN6O4
Molecular Weight584.65 g/mol
Exact Mass584.25
IUPAC Name4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)cc3F)c2cc1C(N)=O
InChIInChI=1S/C32H33FN6O4/c1-39-16-23(31(41)37-32-13-17-7-18(14-32)9-19(8-17)15-32)30(38-39)36-20-3-4-27(24(33)10-20)43-26-5-6-35-25-12-28(42-2)22(29(34)40)11-21(25)26/h3-6,10-12,16-19H,7-9,13-15H2,1-2H3,(H2,34,40)(H,36,38)(H,37,41)
InChIKeyVOBRHACDFXTQMQ-UHFFFAOYSA-N
XLogP5.45
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide (CID 166177029) is 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)cc3F)c2cc1C(N)=O.
What is the InChIKey of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is VOBRHACDFXTQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O4/c1-39-16-23(31(41)37-32-13-17-7-18(14-32)9-19(8-17)15-32)30(38-39)36-20-3-4-27(24(33)10-20)43-26-5-6-35-25-12-28(42-2)22(29(34)40)11-21(25)26/h3-6,10-12,16-19H,7-9,13-15H2,1-2H3,(H2,34,40)(H,36,38)(H,37,41).
What are the key properties of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide?
4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 584.65 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 166177029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).