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

C27H17Cl2FN4O3 — CID 155549963

IUPACN-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3-chlorophenyl)-2-oxoquinoline-3-carboxamide
SMILESNc1nccc(Oc2ccc(NC(=O)c3cc4ccccc4n(-c4cccc(Cl)c4)c3=O)cc2F)c1Cl
InChIInChI=1S/C27H17Cl2FN4O3/c28-16-5-3-6-18(13-16)34-21-7-2-1-4-15(21)12-19(27(34)36)26(35)33-17-8-9-22(20(30)14-17)37-23-10-11-32-25(31)24(23)29/h1-14H,(H2,31,32)(H,33,35)
InChIKeyXRGRKAJGSHLEJM-UHFFFAOYSA-N
MW535.36 g/mol
LogP6.46
Rot. Bonds5

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

N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3-chlorophenyl)-2-oxoquinoline-3-carboxamide (PubChem CID 155549963) has the molecular formula C27H17Cl2FN4O3 and a molecular weight of 535.36 g/mol. Its IUPAC name is N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3-chlorophenyl)-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3-chlorophenyl)-2-oxoquinoline-3-carboxamide
PubChem CID155549963
Molecular FormulaC27H17Cl2FN4O3
Molecular Weight535.36 g/mol
Exact Mass534.07
IUPAC NameN-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3-chlorophenyl)-2-oxoquinoline-3-carboxamide
SMILESNc1nccc(Oc2ccc(NC(=O)c3cc4ccccc4n(-c4cccc(Cl)c4)c3=O)cc2F)c1Cl
InChIInChI=1S/C27H17Cl2FN4O3/c28-16-5-3-6-18(13-16)34-21-7-2-1-4-15(21)12-19(27(34)36)26(35)33-17-8-9-22(20(30)14-17)37-23-10-11-32-25(31)24(23)29/h1-14H,(H2,31,32)(H,33,35)
InChIKeyXRGRKAJGSHLEJM-UHFFFAOYSA-N
XLogP6.46
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.36
LogP ≤ 56.46
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-chlorophenyl)-2-oxoquinoline-3-carboxamide?
The IUPAC name of N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3-chlorophenyl)-2-oxoquinoline-3-carboxamide (CID 155549963) is N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3-chlorophenyl)-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3-chlorophenyl)-2-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3-chlorophenyl)-2-oxoquinoline-3-carboxamide is Nc1nccc(Oc2ccc(NC(=O)c3cc4ccccc4n(-c4cccc(Cl)c4)c3=O)cc2F)c1Cl.
What is the InChIKey of N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3-chlorophenyl)-2-oxoquinoline-3-carboxamide?
The InChIKey is XRGRKAJGSHLEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2FN4O3/c28-16-5-3-6-18(13-16)34-21-7-2-1-4-15(21)12-19(27(34)36)26(35)33-17-8-9-22(20(30)14-17)37-23-10-11-32-25(31)24(23)29/h1-14H,(H2,31,32)(H,33,35).
What are the key properties of N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3-chlorophenyl)-2-oxoquinoline-3-carboxamide?
N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3-chlorophenyl)-2-oxoquinoline-3-carboxamide has a molecular weight of 535.36 g/mol, XLogP of 6.46, 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-chlorophenyl)-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 155549963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).