[(1R,5S,6S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]methanone

C28H29FN6O3 — CID 170521205

IUPAC[(1R,5S,6S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]methanone
SMILESCn1nc(-c2ncco2)cc1C(=O)N1C[C@H]2[C@H](Oc3cc(C(C)(C)N)cc(-c4ccc(F)cc4)n3)[C@@]2(C)C1
InChIInChI=1S/C28H29FN6O3/c1-27(2,30)17-11-20(16-5-7-18(29)8-6-16)32-23(12-17)38-24-19-14-35(15-28(19,24)3)26(36)22-13-21(33-34(22)4)25-31-9-10-37-25/h5-13,19,24H,14-15,30H2,1-4H3/t19-,24-,28-/m0/s1
InChIKeyUAZBYLLBDNQIHR-LLIYUYTPSA-N
MW516.58 g/mol
LogP4.01
Rot. Bonds6

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

[(1R,5S,6S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]methanone (PubChem CID 170521205) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is [(1R,5S,6S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(1R,5S,6S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]methanone
PubChem CID170521205
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC Name[(1R,5S,6S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]methanone
SMILESCn1nc(-c2ncco2)cc1C(=O)N1C[C@H]2[C@H](Oc3cc(C(C)(C)N)cc(-c4ccc(F)cc4)n3)[C@@]2(C)C1
InChIInChI=1S/C28H29FN6O3/c1-27(2,30)17-11-20(16-5-7-18(29)8-6-16)32-23(12-17)38-24-19-14-35(15-28(19,24)3)26(36)22-13-21(33-34(22)4)25-31-9-10-37-25/h5-13,19,24H,14-15,30H2,1-4H3/t19-,24-,28-/m0/s1
InChIKeyUAZBYLLBDNQIHR-LLIYUYTPSA-N
XLogP4.01
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,5S,6S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-1-methyl-3-azabicyclo[3.1.0]hexan-3-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,5S,6S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]methanone?
The IUPAC name of [(1R,5S,6S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]methanone (CID 170521205) is [(1R,5S,6S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]methanone.
What is the SMILES notation for [(1R,5S,6S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]methanone?
The canonical SMILES for [(1R,5S,6S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]methanone is Cn1nc(-c2ncco2)cc1C(=O)N1C[C@H]2[C@H](Oc3cc(C(C)(C)N)cc(-c4ccc(F)cc4)n3)[C@@]2(C)C1.
What is the InChIKey of [(1R,5S,6S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]methanone?
The InChIKey is UAZBYLLBDNQIHR-LLIYUYTPSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-27(2,30)17-11-20(16-5-7-18(29)8-6-16)32-23(12-17)38-24-19-14-35(15-28(19,24)3)26(36)22-13-21(33-34(22)4)25-31-9-10-37-25/h5-13,19,24H,14-15,30H2,1-4H3/t19-,24-,28-/m0/s1.
What are the key properties of [(1R,5S,6S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]methanone?
[(1R,5S,6S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]methanone has a molecular weight of 516.58 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-1-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]methanone is sourced from PubChem (CID 170521205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).