4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one

C35H38F4N6O3 — CID 175826350

IUPAC4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
SMILESCCc1c(F)ccc2cc(O)cc(-n3c(C(F)(F)F)cc4c(N5CC6CCC5CN6)nc(OCC5(CN6CCCC6)CC5)nc4c3=O)c12
InChIInChI=1S/C35H38F4N6O3/c1-2-24-26(36)8-5-20-13-23(46)14-27(29(20)24)45-28(35(37,38)39)15-25-30(32(45)47)41-33(42-31(25)44-17-21-6-7-22(44)16-40-21)48-19-34(9-10-34)18-43-11-3-4-12-43/h5,8,13-15,21-22,40,46H,2-4,6-7,9-12,16-19H2,1H3
InChIKeyAFFNPGRVUQNYJH-UHFFFAOYSA-N
MW666.72 g/mol
LogP5.56
Rot. Bonds8

About 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one

4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one (PubChem CID 175826350) has the molecular formula C35H38F4N6O3 and a molecular weight of 666.72 g/mol. Its IUPAC name is 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
PubChem CID175826350
Molecular FormulaC35H38F4N6O3
Molecular Weight666.72 g/mol
Exact Mass666.29
IUPAC Name4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
SMILESCCc1c(F)ccc2cc(O)cc(-n3c(C(F)(F)F)cc4c(N5CC6CCC5CN6)nc(OCC5(CN6CCCC6)CC5)nc4c3=O)c12
InChIInChI=1S/C35H38F4N6O3/c1-2-24-26(36)8-5-20-13-23(46)14-27(29(20)24)45-28(35(37,38)39)15-25-30(32(45)47)41-33(42-31(25)44-17-21-6-7-22(44)16-40-21)48-19-34(9-10-34)18-43-11-3-4-12-43/h5,8,13-15,21-22,40,46H,2-4,6-7,9-12,16-19H2,1H3
InChIKeyAFFNPGRVUQNYJH-UHFFFAOYSA-N
XLogP5.56
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.72
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one with MolForge

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Related Compounds

4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyridazin-8-one
CID 175826295
4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
CID 175812659
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
CID 175812729
4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one
CID 175812721
4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(3R,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
CID 175826392
4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 172804460
4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 172804459
4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 170945686
4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 170945731
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)pyrimido[4,5-d]pyridazin-8-one
CID 175812568
4-[2-[[1-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 174184960
7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrido[3,4-d]pyrimidin-8-one
CID 172765130

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one (CID 175826350) is 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one is CCc1c(F)ccc2cc(O)cc(-n3c(C(F)(F)F)cc4c(N5CC6CCC5CN6)nc(OCC5(CN6CCCC6)CC5)nc4c3=O)c12.
What is the InChIKey of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is AFFNPGRVUQNYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F4N6O3/c1-2-24-26(36)8-5-20-13-23(46)14-27(29(20)24)45-28(35(37,38)39)15-25-30(32(45)47)41-33(42-31(25)44-17-21-6-7-22(44)16-40-21)48-19-34(9-10-34)18-43-11-3-4-12-43/h5,8,13-15,21-22,40,46H,2-4,6-7,9-12,16-19H2,1H3.
What are the key properties of 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?
4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 666.72 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 175826350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).