4-amino-7-fluoro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

C25H20F4N6O2 — CID 169102314

IUPAC4-amino-7-fluoro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESC[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1cc2c3c(c(N)nc2cc1F)COC3
InChIInChI=1S/C25H20F4N6O2/c1-13(23-31-5-2-6-32-23)35(10-15-4-3-14(9-33-15)25(27,28)29)24(36)17-7-16-18-11-37-12-19(18)22(30)34-21(16)8-20(17)26/h2-9,13H,10-12H2,1H3,(H2,30,34)/t13-/m1/s1
InChIKeyRUFSLGUPQVHJMD-CYBMUJFWSA-N
MW512.47 g/mol
LogP4.59
Rot. Bonds5

About 4-amino-7-fluoro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

4-amino-7-fluoro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (PubChem CID 169102314) has the molecular formula C25H20F4N6O2 and a molecular weight of 512.47 g/mol. Its IUPAC name is 4-amino-7-fluoro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-7-fluoro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
PubChem CID169102314
Molecular FormulaC25H20F4N6O2
Molecular Weight512.47 g/mol
Exact Mass512.16
IUPAC Name4-amino-7-fluoro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESC[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1cc2c3c(c(N)nc2cc1F)COC3
InChIInChI=1S/C25H20F4N6O2/c1-13(23-31-5-2-6-32-23)35(10-15-4-3-14(9-33-15)25(27,28)29)24(36)17-7-16-18-11-37-12-19(18)22(30)34-21(16)8-20(17)26/h2-9,13H,10-12H2,1H3,(H2,30,34)/t13-/m1/s1
InChIKeyRUFSLGUPQVHJMD-CYBMUJFWSA-N
XLogP4.59
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-fluoro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-7-fluoro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (CID 169102314) is 4-amino-7-fluoro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-7-fluoro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-7-fluoro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1cc2c3c(c(N)nc2cc1F)COC3.
What is the InChIKey of 4-amino-7-fluoro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The InChIKey is RUFSLGUPQVHJMD-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H20F4N6O2/c1-13(23-31-5-2-6-32-23)35(10-15-4-3-14(9-33-15)25(27,28)29)24(36)17-7-16-18-11-37-12-19(18)22(30)34-21(16)8-20(17)26/h2-9,13H,10-12H2,1H3,(H2,30,34)/t13-/m1/s1.
What are the key properties of 4-amino-7-fluoro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
4-amino-7-fluoro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide has a molecular weight of 512.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-fluoro-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 169102314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).