4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-N,8-dimethyl-6-N-propan-2-yl-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid

C25H26F3N5O5 — CID 11848586

IUPAC4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-N,8-dimethyl-6-N-propan-2-yl-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)N(C)C(C)C)cc2c(Nc3cccc4c3CCO4)c(C(N)=O)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5O3.C2HF3O2/c1-12(2)28(4)23(30)18-10-15-20(13(3)26-18)25-11-16(22(24)29)21(15)27-17-6-5-7-19-14(17)8-9-31-19;3-2(4,5)1(6)7/h5-7,10-12H,8-9H2,1-4H3,(H2,24,29)(H,25,27);(H,6,7)
InChIKeyRCLFVICEGJEFCV-UHFFFAOYSA-N
MW533.51 g/mol
LogP3.83
Rot. Bonds5

About 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-N,8-dimethyl-6-N-propan-2-yl-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid

4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-N,8-dimethyl-6-N-propan-2-yl-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11848586) has the molecular formula C25H26F3N5O5 and a molecular weight of 533.51 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-N,8-dimethyl-6-N-propan-2-yl-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-N,8-dimethyl-6-N-propan-2-yl-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID11848586
Molecular FormulaC25H26F3N5O5
Molecular Weight533.51 g/mol
Exact Mass533.19
IUPAC Name4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-N,8-dimethyl-6-N-propan-2-yl-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(C(=O)N(C)C(C)C)cc2c(Nc3cccc4c3CCO4)c(C(N)=O)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5O3.C2HF3O2/c1-12(2)28(4)23(30)18-10-15-20(13(3)26-18)25-11-16(22(24)29)21(15)27-17-6-5-7-19-14(17)8-9-31-19;3-2(4,5)1(6)7/h5-7,10-12H,8-9H2,1-4H3,(H2,24,29)(H,25,27);(H,6,7)
InChIKeyRCLFVICEGJEFCV-UHFFFAOYSA-N
XLogP3.83
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-N,8-dimethyl-6-N-propan-2-yl-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-N,8-dimethyl-6-N-propan-2-yl-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-N,8-dimethyl-6-N-propan-2-yl-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid (CID 11848586) is 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-N,8-dimethyl-6-N-propan-2-yl-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-N,8-dimethyl-6-N-propan-2-yl-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-N,8-dimethyl-6-N-propan-2-yl-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid is Cc1nc(C(=O)N(C)C(C)C)cc2c(Nc3cccc4c3CCO4)c(C(N)=O)cnc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-N,8-dimethyl-6-N-propan-2-yl-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RCLFVICEGJEFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3.C2HF3O2/c1-12(2)28(4)23(30)18-10-15-20(13(3)26-18)25-11-16(22(24)29)21(15)27-17-6-5-7-19-14(17)8-9-31-19;3-2(4,5)1(6)7/h5-7,10-12H,8-9H2,1-4H3,(H2,24,29)(H,25,27);(H,6,7).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-N,8-dimethyl-6-N-propan-2-yl-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid?
4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-N,8-dimethyl-6-N-propan-2-yl-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 533.51 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-4-ylamino)-6-N,8-dimethyl-6-N-propan-2-yl-1,7-naphthyridine-3,6-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11848586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).