N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3,5-dimethylphenyl)-2-oxoquinoline-3-carboxamide

C29H22ClFN4O3 — CID 155564649

IUPACN-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3,5-dimethylphenyl)-2-oxoquinoline-3-carboxamide
SMILESCc1cc(C)cc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)cc3ccccc32)c1
InChIInChI=1S/C29H22ClFN4O3/c1-16-11-17(2)13-20(12-16)35-23-6-4-3-5-18(23)14-21(29(35)37)28(36)34-19-7-8-24(22(31)15-19)38-25-9-10-33-27(32)26(25)30/h3-15H,1-2H3,(H2,32,33)(H,34,36)
InChIKeyWFEDMZOLLSFUBA-UHFFFAOYSA-N
MW528.97 g/mol
LogP6.42
Rot. Bonds5

About N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3,5-dimethylphenyl)-2-oxoquinoline-3-carboxamide

N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3,5-dimethylphenyl)-2-oxoquinoline-3-carboxamide (PubChem CID 155564649) has the molecular formula C29H22ClFN4O3 and a molecular weight of 528.97 g/mol. Its IUPAC name is N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3,5-dimethylphenyl)-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3,5-dimethylphenyl)-2-oxoquinoline-3-carboxamide
PubChem CID155564649
Molecular FormulaC29H22ClFN4O3
Molecular Weight528.97 g/mol
Exact Mass528.14
IUPAC NameN-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3,5-dimethylphenyl)-2-oxoquinoline-3-carboxamide
SMILESCc1cc(C)cc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)cc3ccccc32)c1
InChIInChI=1S/C29H22ClFN4O3/c1-16-11-17(2)13-20(12-16)35-23-6-4-3-5-18(23)14-21(29(35)37)28(36)34-19-7-8-24(22(31)15-19)38-25-9-10-33-27(32)26(25)30/h3-15H,1-2H3,(H2,32,33)(H,34,36)
InChIKeyWFEDMZOLLSFUBA-UHFFFAOYSA-N
XLogP6.42
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.97
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3,5-dimethylphenyl)-2-oxoquinoline-3-carboxamide?
The IUPAC name of N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3,5-dimethylphenyl)-2-oxoquinoline-3-carboxamide (CID 155564649) is N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3,5-dimethylphenyl)-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3,5-dimethylphenyl)-2-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3,5-dimethylphenyl)-2-oxoquinoline-3-carboxamide is Cc1cc(C)cc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)cc3ccccc32)c1.
What is the InChIKey of N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3,5-dimethylphenyl)-2-oxoquinoline-3-carboxamide?
The InChIKey is WFEDMZOLLSFUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN4O3/c1-16-11-17(2)13-20(12-16)35-23-6-4-3-5-18(23)14-21(29(35)37)28(36)34-19-7-8-24(22(31)15-19)38-25-9-10-33-27(32)26(25)30/h3-15H,1-2H3,(H2,32,33)(H,34,36).
What are the key properties of N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3,5-dimethylphenyl)-2-oxoquinoline-3-carboxamide?
N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3,5-dimethylphenyl)-2-oxoquinoline-3-carboxamide has a molecular weight of 528.97 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3,5-dimethylphenyl)-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 155564649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).