[6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-yl]methanone

C30H29FN10O2 — CID 170521396

About [6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-yl]methanone

[6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-yl]methanone (PubChem CID 170521396) has the molecular formula C30H29FN10O2 and a molecular weight of 580.63 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-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-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-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-yl]methanone
• PubChem CID: 170521396
• Molecular Formula: C30H29FN10O2
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.25
• IUPAC Name: [6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-yl]methanone
• SMILES: CC(C)(N)c1cc(OC2C3CN(C(=O)c4cn(-c5ncccn5)nc4Cn4nccn4)CC32)nc(-c2ccc(F)cc2)c1
• InChI: InChI=1S/C30H29FN10O2/c1-30(2,32)19-12-24(18-4-6-20(31)7-5-18)37-26(13-19)43-27-21-14-39(15-22(21)27)28(42)23-16-40(29-33-8-3-9-34-29)38-25(23)17-41-35-10-11-36-41/h3-13,16,21-22,27H,14-15,17,32H2,1-2H3
• InChIKey: AOUTUSUVZHYVDH-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 142.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-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-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-yl]methanone (CID 170521396) is [6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-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-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-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-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-yl]methanone is CC(C)(N)c1cc(OC2C3CN(C(=O)c4cn(-c5ncccn5)nc4Cn4nccn4)CC32)nc(-c2ccc(F)cc2)c1.

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-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-yl]methanone?

The InChIKey is AOUTUSUVZHYVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN10O2/c1-30(2,32)19-12-24(18-4-6-20(31)7-5-18)37-26(13-19)43-27-21-14-39(15-22(21)27)28(42)23-16-40(29-33-8-3-9-34-29)38-25(23)17-41-35-10-11-36-41/h3-13,16,21-22,27H,14-15,17,32H2,1-2H3.

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-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-yl]methanone?

[6-[[4-(2-aminopropan-2-yl)-6-(4-fluorophenyl)-2-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexan-3-yl]-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-yl]methanone has a molecular weight of 580.63 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 170521396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).