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

C27H27FN6O2S — CID 170323423

IUPAC[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]methanone
SMILESCn1nc(-c2nccs2)cc1C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)N)cc(-c4ccc(F)cc4)n3)[C@@H]2C1
InChIInChI=1S/C27H27FN6O2S/c1-27(2,29)16-10-20(15-4-6-17(28)7-5-15)31-23(11-16)36-24-18-13-34(14-19(18)24)26(35)22-12-21(32-33(22)3)25-30-8-9-37-25/h4-12,18-19,24H,13-14,29H2,1-3H3/t18-,19+,24?
InChIKeyJLCKSOCBCGZAKQ-QRQCMCJISA-N
MW518.62 g/mol
LogP4.09
Rot. Bonds6

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

[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]methanone (PubChem CID 170323423) has the molecular formula C27H27FN6O2S and a molecular weight of 518.62 g/mol. Its IUPAC name is [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]methanone
PubChem CID170323423
Molecular FormulaC27H27FN6O2S
Molecular Weight518.62 g/mol
Exact Mass518.19
IUPAC Name[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]methanone
SMILESCn1nc(-c2nccs2)cc1C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)N)cc(-c4ccc(F)cc4)n3)[C@@H]2C1
InChIInChI=1S/C27H27FN6O2S/c1-27(2,29)16-10-20(15-4-6-17(28)7-5-15)31-23(11-16)36-24-18-13-34(14-19(18)24)26(35)22-12-21(32-33(22)3)25-30-8-9-37-25/h4-12,18-19,24H,13-14,29H2,1-3H3/t18-,19+,24?
InChIKeyJLCKSOCBCGZAKQ-QRQCMCJISA-N
XLogP4.09
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]methanone?
The IUPAC name of [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]methanone (CID 170323423) is [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]methanone.
What is the SMILES notation for [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]methanone?
The canonical SMILES for [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]methanone is Cn1nc(-c2nccs2)cc1C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)N)cc(-c4ccc(F)cc4)n3)[C@@H]2C1.
What is the InChIKey of [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]methanone?
The InChIKey is JLCKSOCBCGZAKQ-QRQCMCJISA-N. The full InChI is InChI=1S/C27H27FN6O2S/c1-27(2,29)16-10-20(15-4-6-17(28)7-5-15)31-23(11-16)36-24-18-13-34(14-19(18)24)26(35)22-12-21(32-33(22)3)25-30-8-9-37-25/h4-12,18-19,24H,13-14,29H2,1-3H3/t18-,19+,24?.
What are the key properties of [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]methanone?
[(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]methanone has a molecular weight of 518.62 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-methyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]methanone is sourced from PubChem (CID 170323423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).