tert-butyl 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H30F2N4O4 — CID 68974202

IUPACtert-butyl 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H30F2N4O4/c1-5-37-24-14-23-19(13-18(24)16-8-10-34(11-9-16)27(36)38-28(2,3)4)25(20(15-32-23)26(31)35)33-22-7-6-17(29)12-21(22)30/h6-8,12-15H,5,9-11H2,1-4H3,(H2,31,35)(H,32,33)
InChIKeyDUZILQVYRREJKX-UHFFFAOYSA-N
MW524.57 g/mol
LogP5.78
Rot. Bonds6

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

tert-butyl 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 68974202) has the molecular formula C28H30F2N4O4 and a molecular weight of 524.57 g/mol. Its IUPAC name is tert-butyl 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID68974202
Molecular FormulaC28H30F2N4O4
Molecular Weight524.57 g/mol
Exact Mass524.22
IUPAC Nametert-butyl 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H30F2N4O4/c1-5-37-24-14-23-19(13-18(24)16-8-10-34(11-9-16)27(36)38-28(2,3)4)25(20(15-32-23)26(31)35)33-22-7-6-17(29)12-21(22)30/h6-8,12-15H,5,9-11H2,1-4H3,(H2,31,35)(H,32,33)
InChIKeyDUZILQVYRREJKX-UHFFFAOYSA-N
XLogP5.78
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 68974202) is tert-butyl 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is DUZILQVYRREJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O4/c1-5-37-24-14-23-19(13-18(24)16-8-10-34(11-9-16)27(36)38-28(2,3)4)25(20(15-32-23)26(31)35)33-22-7-6-17(29)12-21(22)30/h6-8,12-15H,5,9-11H2,1-4H3,(H2,31,35)(H,32,33).
What are the key properties of tert-butyl 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 524.57 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 68974202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).