2-[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[(8R)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

C33H35F3N6O2 — CID 157116339

IUPAC2-[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[(8R)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
SMILESCc1cc2c(Oc3cnc4c(c3)CN(C(=O)Cc3ccc(CN5C[C@@H]6C[C@H]5CN6C)c(C(F)(F)F)c3)C[C@H]4C)ccnc2[nH]1
InChIInChI=1S/C33H35F3N6O2/c1-19-14-42(16-23-11-26(13-38-31(19)23)44-29-6-7-37-32-27(29)8-20(2)39-32)30(43)10-21-4-5-22(28(9-21)33(34,35)36)15-41-18-24-12-25(41)17-40(24)3/h4-9,11,13,19,24-25H,10,12,14-18H2,1-3H3,(H,37,39)/t19-,24+,25+/m1/s1
InChIKeyAHLHOUNRFWBAHK-NGXZDTIWSA-N
MW604.68 g/mol
LogP5.65
Rot. Bonds6

About 2-[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[(8R)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

2-[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[(8R)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (PubChem CID 157116339) has the molecular formula C33H35F3N6O2 and a molecular weight of 604.68 g/mol. Its IUPAC name is 2-[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[(8R)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[(8R)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
PubChem CID157116339
Molecular FormulaC33H35F3N6O2
Molecular Weight604.68 g/mol
Exact Mass604.28
IUPAC Name2-[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[(8R)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
SMILESCc1cc2c(Oc3cnc4c(c3)CN(C(=O)Cc3ccc(CN5C[C@@H]6C[C@H]5CN6C)c(C(F)(F)F)c3)C[C@H]4C)ccnc2[nH]1
InChIInChI=1S/C33H35F3N6O2/c1-19-14-42(16-23-11-26(13-38-31(19)23)44-29-6-7-37-32-27(29)8-20(2)39-32)30(43)10-21-4-5-22(28(9-21)33(34,35)36)15-41-18-24-12-25(41)17-40(24)3/h4-9,11,13,19,24-25H,10,12,14-18H2,1-3H3,(H,37,39)/t19-,24+,25+/m1/s1
InChIKeyAHLHOUNRFWBAHK-NGXZDTIWSA-N
XLogP5.65
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.68
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[(8R)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone with MolForge

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Related Compounds

US9809574, Example 633
CID 121453238
2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]acetamide
CID 42610078
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]acetamide
CID 42610140
2-amino-3-methyl-2-[5-[5-(2-pyridin-2-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide
CID 117628587
(2R)-3-methyl-2-[5-[5-(2-pyridin-2-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide
CID 117628589
(2R)-2-amino-3-methyl-2-[5-[5-(2-pyridin-2-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide
CID 117628591
2-amino-3-methyl-2-[5-[5-(pyridin-3-ylmethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide
CID 117628664
(2R)-2-amino-3-methyl-2-[5-[5-(pyridin-3-ylmethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-N-(2,2,2-trifluoroethyl)butanamide
CID 117628666
2-[3-fluoro-4-[2-(6-morpholin-4-ylpyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]acetamide
CID 130423263
2-[2-fluoro-4-[2-(6-morpholin-4-ylpyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]acetamide
CID 130423316
(2S)-2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
CID 135260787
2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
CID 135260788

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[(8R)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The IUPAC name of 2-[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[(8R)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (CID 157116339) is 2-[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[(8R)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.
What is the SMILES notation for 2-[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[(8R)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The canonical SMILES for 2-[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[(8R)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is Cc1cc2c(Oc3cnc4c(c3)CN(C(=O)Cc3ccc(CN5C[C@@H]6C[C@H]5CN6C)c(C(F)(F)F)c3)C[C@H]4C)ccnc2[nH]1.
What is the InChIKey of 2-[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[(8R)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The InChIKey is AHLHOUNRFWBAHK-NGXZDTIWSA-N. The full InChI is InChI=1S/C33H35F3N6O2/c1-19-14-42(16-23-11-26(13-38-31(19)23)44-29-6-7-37-32-27(29)8-20(2)39-32)30(43)10-21-4-5-22(28(9-21)33(34,35)36)15-41-18-24-12-25(41)17-40(24)3/h4-9,11,13,19,24-25H,10,12,14-18H2,1-3H3,(H,37,39)/t19-,24+,25+/m1/s1.
What are the key properties of 2-[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[(8R)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
2-[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[(8R)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone has a molecular weight of 604.68 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[(8R)-8-methyl-3-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is sourced from PubChem (CID 157116339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).