(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-ol;5-[[(1R,5S)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;methane

C62H67F5N14O4 — CID 159382672

IUPAC(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-ol;5-[[(1R,5S)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;methane
SMILESC.C.Cc1cc(Nc2ncnc3cccc(F)c23)ccc1Oc1ccn2ncnc2c1.Cc1cc(Nc2ncnc3cccc(OC4C[C@H]5CC[C@@H](C4)N5CC(F)F)c23)ccc1Oc1ccn2ncnc2c1.OC1C[C@H]2CC[C@@H](C1)N2CC(F)F
InChIInChI=1S/C30H29F2N7O2.C21H15FN6O.C9H15F2NO.2CH4/c1-18-11-19(5-8-25(18)40-22-9-10-39-28(14-22)34-17-36-39)37-30-29-24(33-16-35-30)3-2-4-26(29)41-23-12-20-6-7-21(13-23)38(20)15-27(31)32;1-13-9-14(27-21-20-16(22)3-2-4-17(20)23-11-25-21)5-6-18(13)29-15-7-8-28-19(10-15)24-12-26-28;10-9(11)5-12-6-1-2-7(12)4-8(13)3-6;;/h2-5,8-11,14,16-17,20-21,23,27H,6-7,12-13,15H2,1H3,(H,33,35,37);2-12H,1H3,(H,23,25,27);6-9,13H,1-5H2;2*1H4/t20-,21+,23?;;6-,7+,8?;;
InChIKeyLLCNMZHMRFBQGW-GNXRNFDXSA-N
MW1167.30 g/mol
LogP13.32
Rot. Bonds14

About (1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-ol;5-[[(1R,5S)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;methane

(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-ol;5-[[(1R,5S)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;methane (PubChem CID 159382672) has the molecular formula C62H67F5N14O4 and a molecular weight of 1167.30 g/mol. Its IUPAC name is (1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-ol;5-[[(1R,5S)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;methane.

Molecular Properties

Compound Name(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-ol;5-[[(1R,5S)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;methane
PubChem CID159382672
Molecular FormulaC62H67F5N14O4
Molecular Weight1167.30 g/mol
Exact Mass1166.54
IUPAC Name(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-ol;5-[[(1R,5S)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;methane
SMILESC.C.Cc1cc(Nc2ncnc3cccc(F)c23)ccc1Oc1ccn2ncnc2c1.Cc1cc(Nc2ncnc3cccc(OC4C[C@H]5CC[C@@H](C4)N5CC(F)F)c23)ccc1Oc1ccn2ncnc2c1.OC1C[C@H]2CC[C@@H](C1)N2CC(F)F
InChIInChI=1S/C30H29F2N7O2.C21H15FN6O.C9H15F2NO.2CH4/c1-18-11-19(5-8-25(18)40-22-9-10-39-28(14-22)34-17-36-39)37-30-29-24(33-16-35-30)3-2-4-26(29)41-23-12-20-6-7-21(13-23)38(20)15-27(31)32;1-13-9-14(27-21-20-16(22)3-2-4-17(20)23-11-25-21)5-6-18(13)29-15-7-8-28-19(10-15)24-12-26-28;10-9(11)5-12-6-1-2-7(12)4-8(13)3-6;;/h2-5,8-11,14,16-17,20-21,23,27H,6-7,12-13,15H2,1H3,(H,33,35,37);2-12H,1H3,(H,23,25,27);6-9,13H,1-5H2;2*1H4/t20-,21+,23?;;6-,7+,8?;;
InChIKeyLLCNMZHMRFBQGW-GNXRNFDXSA-N
XLogP13.32
TPSA190.40 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.30
LogP ≤ 513.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze (1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-ol;5-[[(1R,5S)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;methane with MolForge

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Related Compounds

5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine
CID 146240627
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146240642
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine
CID 146240650
5-[(4S)-1-ethyl-3,3-difluoropiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146240651
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine
CID 146240741
5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146240745
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine
CID 146241156
Her2-IN-7
CID 146241231
5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146241386
5-[(2S,4S)-5,5-difluoro-1,2-dimethylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146243560
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-4-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,7-diamine
CID 146250709
US11723908, Example 21
CID 146448697

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-ol;5-[[(1R,5S)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;methane?
The IUPAC name of (1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-ol;5-[[(1R,5S)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;methane (CID 159382672) is (1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-ol;5-[[(1R,5S)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;methane.
What is the SMILES notation for (1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-ol;5-[[(1R,5S)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;methane?
The canonical SMILES for (1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-ol;5-[[(1R,5S)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;methane is C.C.Cc1cc(Nc2ncnc3cccc(F)c23)ccc1Oc1ccn2ncnc2c1.Cc1cc(Nc2ncnc3cccc(OC4C[C@H]5CC[C@@H](C4)N5CC(F)F)c23)ccc1Oc1ccn2ncnc2c1.OC1C[C@H]2CC[C@@H](C1)N2CC(F)F.
What is the InChIKey of (1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-ol;5-[[(1R,5S)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;methane?
The InChIKey is LLCNMZHMRFBQGW-GNXRNFDXSA-N. The full InChI is InChI=1S/C30H29F2N7O2.C21H15FN6O.C9H15F2NO.2CH4/c1-18-11-19(5-8-25(18)40-22-9-10-39-28(14-22)34-17-36-39)37-30-29-24(33-16-35-30)3-2-4-26(29)41-23-12-20-6-7-21(13-23)38(20)15-27(31)32;1-13-9-14(27-21-20-16(22)3-2-4-17(20)23-11-25-21)5-6-18(13)29-15-7-8-28-19(10-15)24-12-26-28;10-9(11)5-12-6-1-2-7(12)4-8(13)3-6;;/h2-5,8-11,14,16-17,20-21,23,27H,6-7,12-13,15H2,1H3,(H,33,35,37);2-12H,1H3,(H,23,25,27);6-9,13H,1-5H2;2*1H4/t20-,21+,23?;;6-,7+,8?;;.
What are the key properties of (1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-ol;5-[[(1R,5S)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;methane?
(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-ol;5-[[(1R,5S)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;methane has a molecular weight of 1167.30 g/mol, XLogP of 13.32, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-ol;5-[[(1R,5S)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;methane is sourced from PubChem (CID 159382672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).