[(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

C30H30F2N6O2S — CID 170337320

IUPAC[(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
SMILESCc1nc(-c2ncccn2)sc1C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)N)cc(-c4ccc(C(C)(F)F)cc4)n3)[C@@H]2C1
InChIInChI=1S/C30H30F2N6O2S/c1-16-25(41-27(36-16)26-34-10-5-11-35-26)28(39)38-14-20-21(15-38)24(20)40-23-13-19(29(2,3)33)12-22(37-23)17-6-8-18(9-7-17)30(4,31)32/h5-13,20-21,24H,14-15,33H2,1-4H3/t20-,21+,24?
InChIKeyFZTJEBPOBONODU-SVGJNIJCSA-N
MW576.67 g/mol
LogP5.43
Rot. Bonds7

About [(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

[(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 (PubChem CID 170337320) has the molecular formula C30H30F2N6O2S and a molecular weight of 576.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170337320
Molecular FormulaC30H30F2N6O2S
Molecular Weight576.67 g/mol
Exact Mass576.21
IUPAC Name[(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
SMILESCc1nc(-c2ncccn2)sc1C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)N)cc(-c4ccc(C(C)(F)F)cc4)n3)[C@@H]2C1
InChIInChI=1S/C30H30F2N6O2S/c1-16-25(41-27(36-16)26-34-10-5-11-35-26)28(39)38-14-20-21(15-38)24(20)40-23-13-19(29(2,3)33)12-22(37-23)17-6-8-18(9-7-17)30(4,31)32/h5-13,20-21,24H,14-15,33H2,1-4H3/t20-,21+,24?
InChIKeyFZTJEBPOBONODU-SVGJNIJCSA-N
XLogP5.43
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nc(-c2ncccn2)sc1C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)N)cc(-c4ccc(C(C)(F)F)cc4)n3)[C@@H]2C1.
What is the InChIKey of [(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?
The InChIKey is FZTJEBPOBONODU-SVGJNIJCSA-N. The full InChI is InChI=1S/C30H30F2N6O2S/c1-16-25(41-27(36-16)26-34-10-5-11-35-26)28(39)38-14-20-21(15-38)24(20)40-23-13-19(29(2,3)33)12-22(37-23)17-6-8-18(9-7-17)30(4,31)32/h5-13,20-21,24H,14-15,33H2,1-4H3/t20-,21+,24?.
What are the key properties of [(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?
[(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 has a molecular weight of 576.67 g/mol, XLogP of 5.43, 7 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-[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 is sourced from PubChem (CID 170337320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).