4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C26H23F4N5O2 — CID 164521427

IUPAC4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCCC(F)(F)F)nc3c2F)c2ccccc2c1
InChIInChI=1S/C26H23F4N5O2/c27-21-22(19-10-17(36)9-14-3-1-2-4-18(14)19)31-11-20-23(21)33-25(37-8-7-26(28,29)30)34-24(20)35-12-15-5-6-16(13-35)32-15/h1-4,9-11,15-16,32,36H,5-8,12-13H2/t15-,16+
InChIKeyQVBUBKNWRZXEED-IYBDPMFKSA-N
MW513.50 g/mol
LogP4.96
Rot. Bonds5

About 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 164521427) has the molecular formula C26H23F4N5O2 and a molecular weight of 513.50 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID164521427
Molecular FormulaC26H23F4N5O2
Molecular Weight513.50 g/mol
Exact Mass513.18
IUPAC Name4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCCC(F)(F)F)nc3c2F)c2ccccc2c1
InChIInChI=1S/C26H23F4N5O2/c27-21-22(19-10-17(36)9-14-3-1-2-4-18(14)19)31-11-20-23(21)33-25(37-8-7-26(28,29)30)34-24(20)35-12-15-5-6-16(13-35)32-15/h1-4,9-11,15-16,32,36H,5-8,12-13H2/t15-,16+
InChIKeyQVBUBKNWRZXEED-IYBDPMFKSA-N
XLogP4.96
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol with MolForge

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Related Compounds

5-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 164521279
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(5-fluoro-2-pyridinyl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 164521388
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170387970
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-propoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167691036
4-[4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 177373450
4-[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxyethylcarbamoyl]benzenesulfonyl fluoride
CID 165162941
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2-methoxyethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167596130
4-[4-(8,10-diazabicyclo[4.3.1]decan-8-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;ethane;1-methylpyrrolidine
CID 156645526
4-[2-(azetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;methanol
CID 156645490
4-[2-[2-(azetidin-1-yl)ethoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 162766360
2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]propane-1,3-diol
CID 162765776
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 166535276

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 164521427) is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is Oc1cc(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCCC(F)(F)F)nc3c2F)c2ccccc2c1.
What is the InChIKey of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is QVBUBKNWRZXEED-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H23F4N5O2/c27-21-22(19-10-17(36)9-14-3-1-2-4-18(14)19)31-11-20-23(21)33-25(37-8-7-26(28,29)30)34-24(20)35-12-15-5-6-16(13-35)32-15/h1-4,9-11,15-16,32,36H,5-8,12-13H2/t15-,16+.
What are the key properties of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 513.50 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 164521427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).