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

C28H20ClFN4O4 — CID 155516767

IUPACN-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-methoxyphenyl)-2-oxoquinoline-3-carboxamide
SMILESCOc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)cc3ccccc32)cc1
InChIInChI=1S/C28H20ClFN4O4/c1-37-19-9-7-18(8-10-19)34-22-5-3-2-4-16(22)14-20(28(34)36)27(35)33-17-6-11-23(21(30)15-17)38-24-12-13-32-26(31)25(24)29/h2-15H,1H3,(H2,31,32)(H,33,35)
InChIKeyQWXXLFCEPWANSO-UHFFFAOYSA-N
MW530.94 g/mol
LogP5.81
Rot. Bonds6

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

N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-methoxyphenyl)-2-oxoquinoline-3-carboxamide (PubChem CID 155516767) has the molecular formula C28H20ClFN4O4 and a molecular weight of 530.94 g/mol. Its IUPAC name is N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-methoxyphenyl)-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-methoxyphenyl)-2-oxoquinoline-3-carboxamide
PubChem CID155516767
Molecular FormulaC28H20ClFN4O4
Molecular Weight530.94 g/mol
Exact Mass530.12
IUPAC NameN-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-methoxyphenyl)-2-oxoquinoline-3-carboxamide
SMILESCOc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)cc3ccccc32)cc1
InChIInChI=1S/C28H20ClFN4O4/c1-37-19-9-7-18(8-10-19)34-22-5-3-2-4-16(22)14-20(28(34)36)27(35)33-17-6-11-23(21(30)15-17)38-24-12-13-32-26(31)25(24)29/h2-15H,1H3,(H2,31,32)(H,33,35)
InChIKeyQWXXLFCEPWANSO-UHFFFAOYSA-N
XLogP5.81
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.94
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(4-methoxyphenyl)-2-oxoquinoline-3-carboxamide?
The IUPAC name of N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-methoxyphenyl)-2-oxoquinoline-3-carboxamide (CID 155516767) is N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-methoxyphenyl)-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-methoxyphenyl)-2-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-methoxyphenyl)-2-oxoquinoline-3-carboxamide is COc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)cc3ccccc32)cc1.
What is the InChIKey of N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-methoxyphenyl)-2-oxoquinoline-3-carboxamide?
The InChIKey is QWXXLFCEPWANSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClFN4O4/c1-37-19-9-7-18(8-10-19)34-22-5-3-2-4-16(22)14-20(28(34)36)27(35)33-17-6-11-23(21(30)15-17)38-24-12-13-32-26(31)25(24)29/h2-15H,1H3,(H2,31,32)(H,33,35).
What are the key properties of N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-methoxyphenyl)-2-oxoquinoline-3-carboxamide?
N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-methoxyphenyl)-2-oxoquinoline-3-carboxamide has a molecular weight of 530.94 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-methoxyphenyl)-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 155516767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).