[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone

C28H26F2N6O2S — CID 170337326

IUPAC[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ncccn2)sc1C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)N)cc(-c4ccc(F)c(F)c4)n3)[C@@H]2C1
InChIInChI=1S/C28H26F2N6O2S/c1-14-24(39-26(34-14)25-32-7-4-8-33-25)27(37)36-12-17-18(13-36)23(17)38-22-11-16(28(2,3)31)10-21(35-22)15-5-6-19(29)20(30)9-15/h4-11,17-18,23H,12-13,31H2,1-3H3/t17-,18+,23?
InChIKeyVUKAZOXOJVLYPI-NHJWOMDBSA-N
MW548.62 g/mol
LogP4.59
Rot. Bonds6

About [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone

[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone (PubChem CID 170337326) has the molecular formula C28H26F2N6O2S and a molecular weight of 548.62 g/mol. Its IUPAC name is [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
PubChem CID170337326
Molecular FormulaC28H26F2N6O2S
Molecular Weight548.62 g/mol
Exact Mass548.18
IUPAC Name[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ncccn2)sc1C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)N)cc(-c4ccc(F)c(F)c4)n3)[C@@H]2C1
InChIInChI=1S/C28H26F2N6O2S/c1-14-24(39-26(34-14)25-32-7-4-8-33-25)27(37)36-12-17-18(13-36)23(17)38-22-11-16(28(2,3)31)10-21(35-22)15-5-6-19(29)20(30)9-15/h4-11,17-18,23H,12-13,31H2,1-3H3/t17-,18+,23?
InChIKeyVUKAZOXOJVLYPI-NHJWOMDBSA-N
XLogP4.59
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone with MolForge

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Related Compounds

[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 170337320
CID 174145563
CID 174145563
[6-[[4-(2-aminopropan-2-yl)-6-[(4-fluorophenyl)methyl]-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 170521322
[6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone
CID 170521416
[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
[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazol-4-yl]methanone
CID 170337260
[(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
[6-[[4-(2-aminopropan-2-yl)-6-(2,4,5-trifluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methyl-1-pyrimidin-2-ylpyrazol-4-yl)methanone
CID 170521351
2-[2-(3,4-difluorophenyl)-6-[[(1S,5R)-3-[3-(hydroxymethyl)-1-pyrimidin-2-ylpyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid
CID 170337449
[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
[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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone (CID 170337326) is [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone is Cc1nc(-c2ncccn2)sc1C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)N)cc(-c4ccc(F)c(F)c4)n3)[C@@H]2C1.
What is the InChIKey of [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is VUKAZOXOJVLYPI-NHJWOMDBSA-N. The full InChI is InChI=1S/C28H26F2N6O2S/c1-14-24(39-26(34-14)25-32-7-4-8-33-25)27(37)36-12-17-18(13-36)23(17)38-22-11-16(28(2,3)31)10-21(35-22)15-5-6-19(29)20(30)9-15/h4-11,17-18,23H,12-13,31H2,1-3H3/t17-,18+,23?.
What are the key properties of [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone?
[(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 548.62 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6-[[4-(2-aminopropan-2-yl)-6-(3,4-difluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 170337326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).