[(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

C27H27FN6O3 — CID 170521238

IUPAC[(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
SMILESCn1nc(-c2ncco2)cc1C(=O)N1C[C@@H]2[C@H]1C[C@H]2Oc1cc(C(C)(C)N)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C27H27FN6O3/c1-27(2,29)16-10-19(15-4-6-17(28)7-5-15)31-24(11-16)37-23-13-21-18(23)14-34(21)26(35)22-12-20(32-33(22)3)25-30-8-9-36-25/h4-12,18,21,23H,13-14,29H2,1-3H3/t18-,21-,23-/m1/s1
InChIKeyWAWOULUCQMVAKQ-JMUQELJHSA-N
MW502.55 g/mol
LogP3.76
Rot. Bonds6

About [(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

[(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 (PubChem CID 170521238) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170521238
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC Name[(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
SMILESCn1nc(-c2ncco2)cc1C(=O)N1C[C@@H]2[C@H]1C[C@H]2Oc1cc(C(C)(C)N)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C27H27FN6O3/c1-27(2,29)16-10-19(15-4-6-17(28)7-5-15)31-24(11-16)37-23-13-21-18(23)14-34(21)26(35)22-12-20(32-33(22)3)25-30-8-9-36-25/h4-12,18,21,23H,13-14,29H2,1-3H3/t18-,21-,23-/m1/s1
InChIKeyWAWOULUCQMVAKQ-JMUQELJHSA-N
XLogP3.76
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cn1nc(-c2ncco2)cc1C(=O)N1C[C@@H]2[C@H]1C[C@H]2Oc1cc(C(C)(C)N)cc(-c2ccc(F)cc2)n1.
What is the InChIKey of [(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?
The InChIKey is WAWOULUCQMVAKQ-JMUQELJHSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-27(2,29)16-10-19(15-4-6-17(28)7-5-15)31-24(11-16)37-23-13-21-18(23)14-34(21)26(35)22-12-20(32-33(22)3)25-30-8-9-36-25/h4-12,18,21,23H,13-14,29H2,1-3H3/t18-,21-,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 502.55 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170521238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).