2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide

C27H29F2N5O4 — CID 118407613

About 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide

2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide (PubChem CID 118407613) has the molecular formula C27H29F2N5O4 and a molecular weight of 525.56 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide
• PubChem CID: 118407613
• Molecular Formula: C27H29F2N5O4
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.22
• IUPAC Name: 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide
• SMILES: Cc1cc(C(N)=O)nc(N2[C@@H]3CC[C@H]2CC(OCc2c(-c4ccccc4OC(F)F)noc2C2CC2)C3)n1
• InChI: InChI=1S/C27H29F2N5O4/c1-14-10-21(25(30)35)32-27(31-14)34-16-8-9-17(34)12-18(11-16)36-13-20-23(33-38-24(20)15-6-7-15)19-4-2-3-5-22(19)37-26(28)29/h2-5,10,15-18,26H,6-9,11-13H2,1H3,(H2,30,35)/t16-,17+,18?
• InChIKey: YTFMGFNJQOTXPQ-JWTNVVGKSA-N
• XLogP: 4.73
• TPSA: 116.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide?

The IUPAC name of 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide (CID 118407613) is 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide.

What is the SMILES notation for 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide?

The canonical SMILES for 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(N)=O)nc(N2[C@@H]3CC[C@H]2CC(OCc2c(-c4ccccc4OC(F)F)noc2C2CC2)C3)n1.

What is the InChIKey of 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide?

The InChIKey is YTFMGFNJQOTXPQ-JWTNVVGKSA-N. The full InChI is InChI=1S/C27H29F2N5O4/c1-14-10-21(25(30)35)32-27(31-14)34-16-8-9-17(34)12-18(11-16)36-13-20-23(33-38-24(20)15-6-7-15)19-4-2-3-5-22(19)37-26(28)29/h2-5,10,15-18,26H,6-9,11-13H2,1H3,(H2,30,35)/t16-,17+,18?.

What are the key properties of 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide?

2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 525.56 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 118407613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).