3-(difluoromethoxy)-5-[1-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]pyridin-2-amine

C20H27F2N5O2 — CID 134281015

About 3-(difluoromethoxy)-5-[1-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]pyridin-2-amine

3-(difluoromethoxy)-5-[1-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]pyridin-2-amine (PubChem CID 134281015) has the molecular formula C20H27F2N5O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[1-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-(difluoromethoxy)-5-[1-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]pyridin-2-amine
• PubChem CID: 134281015
• Molecular Formula: C20H27F2N5O2
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.21
• IUPAC Name: 3-(difluoromethoxy)-5-[1-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]pyridin-2-amine
• SMILES: COCCN1C[C@@H]2C(n3cc(-c4cnc(N)c(OC(F)F)c4)nc3C(C)C)[C@@H]2C1
• InChI: InChI=1S/C20H27F2N5O2/c1-11(2)19-25-15(12-6-16(29-20(21)22)18(23)24-7-12)10-27(19)17-13-8-26(4-5-28-3)9-14(13)17/h6-7,10-11,13-14,17,20H,4-5,8-9H2,1-3H3,(H2,23,24)/t13-,14+,17?
• InChIKey: MGYIJAPBFRKBMS-VMZNBEPHSA-N
• XLogP: 3.00
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-[1-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]pyridin-2-amine?

The IUPAC name of 3-(difluoromethoxy)-5-[1-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]pyridin-2-amine (CID 134281015) is 3-(difluoromethoxy)-5-[1-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]pyridin-2-amine.

What is the SMILES notation for 3-(difluoromethoxy)-5-[1-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]pyridin-2-amine?

The canonical SMILES for 3-(difluoromethoxy)-5-[1-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]pyridin-2-amine is COCCN1C[C@@H]2C(n3cc(-c4cnc(N)c(OC(F)F)c4)nc3C(C)C)[C@@H]2C1.

What is the InChIKey of 3-(difluoromethoxy)-5-[1-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]pyridin-2-amine?

The InChIKey is MGYIJAPBFRKBMS-VMZNBEPHSA-N. The full InChI is InChI=1S/C20H27F2N5O2/c1-11(2)19-25-15(12-6-16(29-20(21)22)18(23)24-7-12)10-27(19)17-13-8-26(4-5-28-3)9-14(13)17/h6-7,10-11,13-14,17,20H,4-5,8-9H2,1-3H3,(H2,23,24)/t13-,14+,17?.

What are the key properties of 3-(difluoromethoxy)-5-[1-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]pyridin-2-amine?

3-(difluoromethoxy)-5-[1-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]pyridin-2-amine has a molecular weight of 407.47 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethoxy)-5-[1-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 134281015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).