methyl 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-2-methylpropanoate

C29H28FN5O4S — CID 170323416

IUPACmethyl 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cc(OC2[C@H]3CN(C(=O)c4cc(-c5cscn5)nn4C)C[C@@H]23)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C29H28FN5O4S/c1-29(2,28(37)38-4)17-9-21(16-5-7-18(30)8-6-16)32-25(10-17)39-26-19-12-35(13-20(19)26)27(36)24-11-22(33-34(24)3)23-14-40-15-31-23/h5-11,14-15,19-20,26H,12-13H2,1-4H3/t19-,20+,26?
InChIKeyMFLIDAOLXHBICY-NJEHHLDASA-N
MW561.64 g/mol
LogP4.34
Rot. Bonds7

About methyl 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-2-methylpropanoate

methyl 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-2-methylpropanoate (PubChem CID 170323416) has the molecular formula C29H28FN5O4S and a molecular weight of 561.64 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-2-methylpropanoate
PubChem CID170323416
Molecular FormulaC29H28FN5O4S
Molecular Weight561.64 g/mol
Exact Mass561.18
IUPAC Namemethyl 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cc(OC2[C@H]3CN(C(=O)c4cc(-c5cscn5)nn4C)C[C@@H]23)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C29H28FN5O4S/c1-29(2,28(37)38-4)17-9-21(16-5-7-18(30)8-6-16)32-25(10-17)39-26-19-12-35(13-20(19)26)27(36)24-11-22(33-34(24)3)23-14-40-15-31-23/h5-11,14-15,19-20,26H,12-13H2,1-4H3/t19-,20+,26?
InChIKeyMFLIDAOLXHBICY-NJEHHLDASA-N
XLogP4.34
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-2-methylpropanoate with MolForge

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Related Compounds

[6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(5-fluoro-1,3-thiazol-4-yl)-1-methylpyrazol-5-yl]methanone
CID 170521176
[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-fluoro-1-methyl-3-(1,3-thiazol-4-yl)pyrazol-5-yl]methanone
CID 170323231
2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid
CID 170337379
[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(1-methyl-3-pyrimidin-2-ylpyrazol-5-yl)methanone
CID 170337363
[(1R,4R,5R)-5-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.0]hexan-2-yl]-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]methanone
CID 170521238
[6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-yl]methanone
CID 170521396
[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-yl]methanone
CID 170337382
(2,6-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 42758584
[6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[4-methyl-2-(5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-5-yl]methanone
CID 170521237
2-amino-2-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propanamide
CID 170323322
tert-butyl 6-[[6-(4-fluorophenyl)-4-(1-methoxy-1-oxopropan-2-yl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 176893798
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122250960

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-2-methylpropanoate (CID 170323416) is methyl 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-2-methylpropanoate is COC(=O)C(C)(C)c1cc(OC2[C@H]3CN(C(=O)c4cc(-c5cscn5)nn4C)C[C@@H]23)nc(-c2ccc(F)cc2)c1.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-2-methylpropanoate?
The InChIKey is MFLIDAOLXHBICY-NJEHHLDASA-N. The full InChI is InChI=1S/C29H28FN5O4S/c1-29(2,28(37)38-4)17-9-21(16-5-7-18(30)8-6-16)32-25(10-17)39-26-19-12-35(13-20(19)26)27(36)24-11-22(33-34(24)3)23-14-40-15-31-23/h5-11,14-15,19-20,26H,12-13H2,1-4H3/t19-,20+,26?.
What are the key properties of methyl 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-2-methylpropanoate?
methyl 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-2-methylpropanoate has a molecular weight of 561.64 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-2-methylpropanoate is sourced from PubChem (CID 170323416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).