5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-1-methyl-1,8-naphthyridin-2-one

C26H24F3N3O3 — CID 165386602

IUPAC5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-1-methyl-1,8-naphthyridin-2-one
SMILESC#C[C@@H](Nc1ccnc2c1cc(C1(O)CC3CCC(C1)O3)c(=O)n2C)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H24F3N3O3/c1-3-20(16-5-4-6-17(22(16)27)23(28)29)31-21-9-10-30-24-18(21)11-19(25(33)32(24)2)26(34)12-14-7-8-15(13-26)35-14/h1,4-6,9-11,14-15,20,23,34H,7-8,12-13H2,2H3,(H,30,31)/t14?,15?,20-,26?/m1/s1
InChIKeyXRQVRNWFQPQIME-HEWIPEFNSA-N
MW483.49 g/mol
LogP4.33
Rot. Bonds5

About 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-1-methyl-1,8-naphthyridin-2-one

5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-1-methyl-1,8-naphthyridin-2-one (PubChem CID 165386602) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-1-methyl-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-1-methyl-1,8-naphthyridin-2-one
PubChem CID165386602
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-1-methyl-1,8-naphthyridin-2-one
SMILESC#C[C@@H](Nc1ccnc2c1cc(C1(O)CC3CCC(C1)O3)c(=O)n2C)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H24F3N3O3/c1-3-20(16-5-4-6-17(22(16)27)23(28)29)31-21-9-10-30-24-18(21)11-19(25(33)32(24)2)26(34)12-14-7-8-15(13-26)35-14/h1,4-6,9-11,14-15,20,23,34H,7-8,12-13H2,2H3,(H,30,31)/t14?,15?,20-,26?/m1/s1
InChIKeyXRQVRNWFQPQIME-HEWIPEFNSA-N
XLogP4.33
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 165386592
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-hydroxy-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 160617723
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 156737432
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one
CID 158729929
acetylene;tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-hydroxypyrrolidine-1-carboxylate
CID 165398539
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyrimidin-7-one
CID 162475447
6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 170392894
cyclopropanamine;6-[4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-thiaspiro[3.3]heptane-6-carbonitrile
CID 156737324
3-(2-propan-2-ylphenyl)-8-oxabicyclo[3.2.1]octan-3-ol
CID 171961979
3-(2-fluoro-3-methylphenyl)-8-oxabicyclo[3.2.1]octan-3-ol
CID 171959187
3-(1-acetyl-4-hydroxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,7-dimethyl-8-[2-tri(propan-2-yl)silylethynyl]-1,6-naphthyridin-2-one
CID 170760524
cyclopropanamine;4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 156737259

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-1-methyl-1,8-naphthyridin-2-one?
The IUPAC name of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-1-methyl-1,8-naphthyridin-2-one (CID 165386602) is 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-1-methyl-1,8-naphthyridin-2-one.
What is the SMILES notation for 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-1-methyl-1,8-naphthyridin-2-one?
The canonical SMILES for 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-1-methyl-1,8-naphthyridin-2-one is C#C[C@@H](Nc1ccnc2c1cc(C1(O)CC3CCC(C1)O3)c(=O)n2C)c1cccc(C(F)F)c1F.
What is the InChIKey of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-1-methyl-1,8-naphthyridin-2-one?
The InChIKey is XRQVRNWFQPQIME-HEWIPEFNSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-3-20(16-5-4-6-17(22(16)27)23(28)29)31-21-9-10-30-24-18(21)11-19(25(33)32(24)2)26(34)12-14-7-8-15(13-26)35-14/h1,4-6,9-11,14-15,20,23,34H,7-8,12-13H2,2H3,(H,30,31)/t14?,15?,20-,26?/m1/s1.
What are the key properties of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-1-methyl-1,8-naphthyridin-2-one?
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-1-methyl-1,8-naphthyridin-2-one has a molecular weight of 483.49 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-1-methyl-1,8-naphthyridin-2-one is sourced from PubChem (CID 165386602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).