3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methyl-N-(oxan-4-yl)pyrazole-4-carboxamide

C27H28FN5O5 — CID 139555366

IUPAC3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methyl-N-(oxan-4-yl)pyrazole-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCOCC4)cc3F)c2cc1OC
InChIInChI=1S/C27H28FN5O5/c1-33-15-19(27(34)31-16-7-10-37-11-8-16)26(32-33)30-17-4-5-23(20(28)12-17)38-22-6-9-29-21-14-25(36-3)24(35-2)13-18(21)22/h4-6,9,12-16H,7-8,10-11H2,1-3H3,(H,30,32)(H,31,34)
InChIKeyRZLZUSFYTPVJRX-UHFFFAOYSA-N
MW521.55 g/mol
LogP4.57
Rot. Bonds8

About 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methyl-N-(oxan-4-yl)pyrazole-4-carboxamide

3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methyl-N-(oxan-4-yl)pyrazole-4-carboxamide (PubChem CID 139555366) has the molecular formula C27H28FN5O5 and a molecular weight of 521.55 g/mol. Its IUPAC name is 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methyl-N-(oxan-4-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methyl-N-(oxan-4-yl)pyrazole-4-carboxamide
PubChem CID139555366
Molecular FormulaC27H28FN5O5
Molecular Weight521.55 g/mol
Exact Mass521.21
IUPAC Name3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methyl-N-(oxan-4-yl)pyrazole-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCOCC4)cc3F)c2cc1OC
InChIInChI=1S/C27H28FN5O5/c1-33-15-19(27(34)31-16-7-10-37-11-8-16)26(32-33)30-17-4-5-23(20(28)12-17)38-22-6-9-29-21-14-25(36-3)24(35-2)13-18(21)22/h4-6,9,12-16H,7-8,10-11H2,1-3H3,(H,30,32)(H,31,34)
InChIKeyRZLZUSFYTPVJRX-UHFFFAOYSA-N
XLogP4.57
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methyl-N-(oxan-4-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methyl-N-(oxan-4-yl)pyrazole-4-carboxamide (CID 139555366) is 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methyl-N-(oxan-4-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methyl-N-(oxan-4-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methyl-N-(oxan-4-yl)pyrazole-4-carboxamide is COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCOCC4)cc3F)c2cc1OC.
What is the InChIKey of 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methyl-N-(oxan-4-yl)pyrazole-4-carboxamide?
The InChIKey is RZLZUSFYTPVJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O5/c1-33-15-19(27(34)31-16-7-10-37-11-8-16)26(32-33)30-17-4-5-23(20(28)12-17)38-22-6-9-29-21-14-25(36-3)24(35-2)13-18(21)22/h4-6,9,12-16H,7-8,10-11H2,1-3H3,(H,30,32)(H,31,34).
What are the key properties of 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methyl-N-(oxan-4-yl)pyrazole-4-carboxamide?
3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methyl-N-(oxan-4-yl)pyrazole-4-carboxamide has a molecular weight of 521.55 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methyl-N-(oxan-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 139555366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).