4-amino-N-[(3S)-4-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridine-8-carboxamide

C21H16F4N4O3 — CID 164867521

IUPAC4-amino-N-[(3S)-4-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridine-8-carboxamide
SMILESCN(C(=O)c1cc2c3c(c(N)nc2cn1)COC3)[C@@H]1COc2cc(C(F)(F)F)cc(F)c21
InChIInChI=1S/C21H16F4N4O3/c1-29(16-8-32-17-3-9(21(23,24)25)2-13(22)18(16)17)20(30)14-4-10-11-6-31-7-12(11)19(26)28-15(10)5-27-14/h2-5,16H,6-8H2,1H3,(H2,26,28)/t16-/m1/s1
InChIKeyRLCPZLIUORSERZ-MRXNPFEDSA-N
MW448.38 g/mol
LogP3.61
Rot. Bonds2

About 4-amino-N-[(3S)-4-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridine-8-carboxamide

4-amino-N-[(3S)-4-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridine-8-carboxamide (PubChem CID 164867521) has the molecular formula C21H16F4N4O3 and a molecular weight of 448.38 g/mol. Its IUPAC name is 4-amino-N-[(3S)-4-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3S)-4-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridine-8-carboxamide
PubChem CID164867521
Molecular FormulaC21H16F4N4O3
Molecular Weight448.38 g/mol
Exact Mass448.12
IUPAC Name4-amino-N-[(3S)-4-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridine-8-carboxamide
SMILESCN(C(=O)c1cc2c3c(c(N)nc2cn1)COC3)[C@@H]1COc2cc(C(F)(F)F)cc(F)c21
InChIInChI=1S/C21H16F4N4O3/c1-29(16-8-32-17-3-9(21(23,24)25)2-13(22)18(16)17)20(30)14-4-10-11-6-31-7-12(11)19(26)28-15(10)5-27-14/h2-5,16H,6-8H2,1H3,(H2,26,28)/t16-/m1/s1
InChIKeyRLCPZLIUORSERZ-MRXNPFEDSA-N
XLogP3.61
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3S)-4-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridine-8-carboxamide?
The IUPAC name of 4-amino-N-[(3S)-4-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridine-8-carboxamide (CID 164867521) is 4-amino-N-[(3S)-4-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridine-8-carboxamide.
What is the SMILES notation for 4-amino-N-[(3S)-4-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridine-8-carboxamide?
The canonical SMILES for 4-amino-N-[(3S)-4-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridine-8-carboxamide is CN(C(=O)c1cc2c3c(c(N)nc2cn1)COC3)[C@@H]1COc2cc(C(F)(F)F)cc(F)c21.
What is the InChIKey of 4-amino-N-[(3S)-4-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridine-8-carboxamide?
The InChIKey is RLCPZLIUORSERZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H16F4N4O3/c1-29(16-8-32-17-3-9(21(23,24)25)2-13(22)18(16)17)20(30)14-4-10-11-6-31-7-12(11)19(26)28-15(10)5-27-14/h2-5,16H,6-8H2,1H3,(H2,26,28)/t16-/m1/s1.
What are the key properties of 4-amino-N-[(3S)-4-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridine-8-carboxamide?
4-amino-N-[(3S)-4-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridine-8-carboxamide has a molecular weight of 448.38 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3S)-4-fluoro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridine-8-carboxamide is sourced from PubChem (CID 164867521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).