4-(diethylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide

About 4-(diethylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide

4-(diethylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide (PubChem CID 168863137) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is 4-(diethylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name	4-(diethylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide
PubChem CID	168863137
Molecular Formula	C29H27F3N4O3
Molecular Weight	536.55 g/mol
Exact Mass	536.20
IUPAC Name	4-(diethylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide
SMILES	CCN(CC)c1c(C(=O)N[C@H]2CCOc3ccccc32)cnc2c(-c3cc(F)cc(F)c3F)ncc(OC)c12
InChI	InChI=1S/C29H27F3N4O3/c1-4-36(5-2)28-19(29(37)35-21-10-11-39-22-9-7-6-8-17(21)22)14-33-27-24(28)23(38-3)15-34-26(27)18-12-16(30)13-20(31)25(18)32/h6-9,12-15,21H,4-5,10-11H2,1-3H3,(H,35,37)/t21-/m0/s1
InChIKey	AELNKGLOPKAMSZ-NRFANRHFSA-N
XLogP	5.82
TPSA	76.58 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide?

The IUPAC name of 4-(diethylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide (CID 168863137) is 4-(diethylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide.

What is the SMILES notation for 4-(diethylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide?

The canonical SMILES for 4-(diethylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide is CCN(CC)c1c(C(=O)N[C@H]2CCOc3ccccc32)cnc2c(-c3cc(F)cc(F)c3F)ncc(OC)c12.

What is the InChIKey of 4-(diethylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide?

The InChIKey is AELNKGLOPKAMSZ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c1-4-36(5-2)28-19(29(37)35-21-10-11-39-22-9-7-6-8-17(21)22)14-33-27-24(28)23(38-3)15-34-26(27)18-12-16(30)13-20(31)25(18)32/h6-9,12-15,21H,4-5,10-11H2,1-3H3,(H,35,37)/t21-/m0/s1.

What are the key properties of 4-(diethylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide?

4-(diethylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide has a molecular weight of 536.55 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(diethylamino)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-8-(2,3,5-trifluorophenyl)-1,7-naphthyridine-3-carboxamide is sourced from PubChem (CID 168863137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).