[3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methylpyrazol-4-yl]-piperidin-1-ylmethanone

C27H28FN5O4 — CID 139555329

IUPAC[3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methylpyrazol-4-yl]-piperidin-1-ylmethanone
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)N4CCCCC4)cc3F)c2cc1OC
InChIInChI=1S/C27H28FN5O4/c1-32-16-19(27(34)33-11-5-4-6-12-33)26(31-32)30-17-7-8-23(20(28)13-17)37-22-9-10-29-21-15-25(36-3)24(35-2)14-18(21)22/h7-10,13-16H,4-6,11-12H2,1-3H3,(H,30,31)
InChIKeyRSXYTCBUHWIQEZ-UHFFFAOYSA-N
MW505.55 g/mol
LogP5.29
Rot. Bonds7

About [3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methylpyrazol-4-yl]-piperidin-1-ylmethanone

[3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methylpyrazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 139555329) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is [3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methylpyrazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methylpyrazol-4-yl]-piperidin-1-ylmethanone
PubChem CID139555329
Molecular FormulaC27H28FN5O4
Molecular Weight505.55 g/mol
Exact Mass505.21
IUPAC Name[3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methylpyrazol-4-yl]-piperidin-1-ylmethanone
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)N4CCCCC4)cc3F)c2cc1OC
InChIInChI=1S/C27H28FN5O4/c1-32-16-19(27(34)33-11-5-4-6-12-33)26(31-32)30-17-7-8-23(20(28)13-17)37-22-9-10-29-21-15-25(36-3)24(35-2)14-18(21)22/h7-10,13-16H,4-6,11-12H2,1-3H3,(H,30,31)
InChIKeyRSXYTCBUHWIQEZ-UHFFFAOYSA-N
XLogP5.29
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methylpyrazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methylpyrazol-4-yl]-piperidin-1-ylmethanone (CID 139555329) is [3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methylpyrazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methylpyrazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methylpyrazol-4-yl]-piperidin-1-ylmethanone is COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)N4CCCCC4)cc3F)c2cc1OC.
What is the InChIKey of [3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methylpyrazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is RSXYTCBUHWIQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-32-16-19(27(34)33-11-5-4-6-12-33)26(31-32)30-17-7-8-23(20(28)13-17)37-22-9-10-29-21-15-25(36-3)24(35-2)14-18(21)22/h7-10,13-16H,4-6,11-12H2,1-3H3,(H,30,31).
What are the key properties of [3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methylpyrazol-4-yl]-piperidin-1-ylmethanone?
[3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methylpyrazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 505.55 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methylpyrazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 139555329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).