4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C24H22F2N4O4 — CID 69043658

IUPAC4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1C1=CCN(C(=O)O)CC1
InChIInChI=1S/C24H22F2N4O4/c1-2-34-21-11-20-16(10-15(21)13-5-7-30(8-6-13)24(32)33)22(17(12-28-20)23(27)31)29-19-4-3-14(25)9-18(19)26/h3-5,9-12H,2,6-8H2,1H3,(H2,27,31)(H,28,29)(H,32,33)
InChIKeyGKVQDAQQJUUYKA-UHFFFAOYSA-N
MW468.46 g/mol
LogP4.52
Rot. Bonds6

About 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 69043658) has the molecular formula C24H22F2N4O4 and a molecular weight of 468.46 g/mol. Its IUPAC name is 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID69043658
Molecular FormulaC24H22F2N4O4
Molecular Weight468.46 g/mol
Exact Mass468.16
IUPAC Name4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1C1=CCN(C(=O)O)CC1
InChIInChI=1S/C24H22F2N4O4/c1-2-34-21-11-20-16(10-15(21)13-5-7-30(8-6-13)24(32)33)22(17(12-28-20)23(27)31)29-19-4-3-14(25)9-18(19)26/h3-5,9-12H,2,6-8H2,1H3,(H2,27,31)(H,28,29)(H,32,33)
InChIKeyGKVQDAQQJUUYKA-UHFFFAOYSA-N
XLogP4.52
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 69043658) is 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1C1=CCN(C(=O)O)CC1.
What is the InChIKey of 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is GKVQDAQQJUUYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O4/c1-2-34-21-11-20-16(10-15(21)13-5-7-30(8-6-13)24(32)33)22(17(12-28-20)23(27)31)29-19-4-3-14(25)9-18(19)26/h3-5,9-12H,2,6-8H2,1H3,(H2,27,31)(H,28,29)(H,32,33).
What are the key properties of 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 468.46 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 69043658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).