[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 170521198

IUPAC[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)N1CC2C(C1)C2Oc1cc(C(C)(C)N)cc(-c2ccc(F)cc2)n1
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
InChIKeyJLCKSOCBCGZAKQ-UHFFFAOYSA-N
MW518.62 g/mol
LogP4.09
Rot. Bonds6

About [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

[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 170521198) has the molecular formula C27H27FN6O2S and a molecular weight of 518.62 g/mol. Its IUPAC name is [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[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 CID170521198
Molecular FormulaC27H27FN6O2S
Molecular Weight518.62 g/mol
Exact Mass518.19
IUPAC Name[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)N1CC2C(C1)C2Oc1cc(C(C)(C)N)cc(-c2ccc(F)cc2)n1
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
InChIKeyJLCKSOCBCGZAKQ-UHFFFAOYSA-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 [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 [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 [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 170521198) is [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 [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 [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)N1CC2C(C1)C2Oc1cc(C(C)(C)N)cc(-c2ccc(F)cc2)n1.
What is the InChIKey of [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-UHFFFAOYSA-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.
What are the key properties of [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?
[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 [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 170521198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).