6-[5-(difluoromethoxy)-2-pyridinyl]-N-[1-(4-fluorophenyl)ethyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide

C29H28F3N5O4 — CID 166831158

IUPAC6-[5-(difluoromethoxy)-2-pyridinyl]-N-[1-(4-fluorophenyl)ethyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC(NC(=O)c1cc2cc(-c3ccc(OC(F)F)cn3)cnc2n(CCN2CCOCC2)c1=O)c1ccc(F)cc1
InChIInChI=1S/C29H28F3N5O4/c1-18(19-2-4-22(30)5-3-19)35-27(38)24-15-20-14-21(25-7-6-23(17-33-25)41-29(31)32)16-34-26(20)37(28(24)39)9-8-36-10-12-40-13-11-36/h2-7,14-18,29H,8-13H2,1H3,(H,35,38)
InChIKeyMKBDKTCIMDHMTA-UHFFFAOYSA-N
MW567.57 g/mol
LogP4.02
Rot. Bonds9

About 6-[5-(difluoromethoxy)-2-pyridinyl]-N-[1-(4-fluorophenyl)ethyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide

6-[5-(difluoromethoxy)-2-pyridinyl]-N-[1-(4-fluorophenyl)ethyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 166831158) has the molecular formula C29H28F3N5O4 and a molecular weight of 567.57 g/mol. Its IUPAC name is 6-[5-(difluoromethoxy)-2-pyridinyl]-N-[1-(4-fluorophenyl)ethyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name6-[5-(difluoromethoxy)-2-pyridinyl]-N-[1-(4-fluorophenyl)ethyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID166831158
Molecular FormulaC29H28F3N5O4
Molecular Weight567.57 g/mol
Exact Mass567.21
IUPAC Name6-[5-(difluoromethoxy)-2-pyridinyl]-N-[1-(4-fluorophenyl)ethyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC(NC(=O)c1cc2cc(-c3ccc(OC(F)F)cn3)cnc2n(CCN2CCOCC2)c1=O)c1ccc(F)cc1
InChIInChI=1S/C29H28F3N5O4/c1-18(19-2-4-22(30)5-3-19)35-27(38)24-15-20-14-21(25-7-6-23(17-33-25)41-29(31)32)16-34-26(20)37(28(24)39)9-8-36-10-12-40-13-11-36/h2-7,14-18,29H,8-13H2,1H3,(H,35,38)
InChIKeyMKBDKTCIMDHMTA-UHFFFAOYSA-N
XLogP4.02
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethoxy)-2-pyridinyl]-N-[1-(4-fluorophenyl)ethyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 6-[5-(difluoromethoxy)-2-pyridinyl]-N-[1-(4-fluorophenyl)ethyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide (CID 166831158) is 6-[5-(difluoromethoxy)-2-pyridinyl]-N-[1-(4-fluorophenyl)ethyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 6-[5-(difluoromethoxy)-2-pyridinyl]-N-[1-(4-fluorophenyl)ethyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 6-[5-(difluoromethoxy)-2-pyridinyl]-N-[1-(4-fluorophenyl)ethyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide is CC(NC(=O)c1cc2cc(-c3ccc(OC(F)F)cn3)cnc2n(CCN2CCOCC2)c1=O)c1ccc(F)cc1.
What is the InChIKey of 6-[5-(difluoromethoxy)-2-pyridinyl]-N-[1-(4-fluorophenyl)ethyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is MKBDKTCIMDHMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O4/c1-18(19-2-4-22(30)5-3-19)35-27(38)24-15-20-14-21(25-7-6-23(17-33-25)41-29(31)32)16-34-26(20)37(28(24)39)9-8-36-10-12-40-13-11-36/h2-7,14-18,29H,8-13H2,1H3,(H,35,38).
What are the key properties of 6-[5-(difluoromethoxy)-2-pyridinyl]-N-[1-(4-fluorophenyl)ethyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
6-[5-(difluoromethoxy)-2-pyridinyl]-N-[1-(4-fluorophenyl)ethyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 567.57 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethoxy)-2-pyridinyl]-N-[1-(4-fluorophenyl)ethyl]-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 166831158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).