(3R)-3-methyl-4-[(1R,5R)-6-[1-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine

C22H28F3N5O — CID 176900793

About (3R)-3-methyl-4-[(1R,5R)-6-[1-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine

(3R)-3-methyl-4-[(1R,5R)-6-[1-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine (PubChem CID 176900793) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is (3R)-3-methyl-4-[(1R,5R)-6-[1-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine.

Molecular Properties

• Compound Name: (3R)-3-methyl-4-[(1R,5R)-6-[1-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine
• PubChem CID: 176900793
• Molecular Formula: C22H28F3N5O
• Molecular Weight: 435.49 g/mol
• Exact Mass: 435.22
• IUPAC Name: (3R)-3-methyl-4-[(1R,5R)-6-[1-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine
• SMILES: CC(C)n1nc(-c2ccnc(C(F)(F)F)n2)cc1C1[C@@H]2CC(N3CCOC[C@H]3C)C[C@@H]12
• InChI: InChI=1S/C22H28F3N5O/c1-12(2)30-19(10-18(28-30)17-4-5-26-21(27-17)22(23,24)25)20-15-8-14(9-16(15)20)29-6-7-31-11-13(29)3/h4-5,10,12-16,20H,6-9,11H2,1-3H3/t13-,14?,15-,16-,20?/m1/s1
• InChIKey: LFNGOWLCBICNON-OKLHXDLCSA-N
• XLogP: 4.15
• TPSA: 56.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.49
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[(1R,5R)-6-[1-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine?

The IUPAC name of (3R)-3-methyl-4-[(1R,5R)-6-[1-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine (CID 176900793) is (3R)-3-methyl-4-[(1R,5R)-6-[1-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine.

What is the SMILES notation for (3R)-3-methyl-4-[(1R,5R)-6-[1-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine?

The canonical SMILES for (3R)-3-methyl-4-[(1R,5R)-6-[1-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine is CC(C)n1nc(-c2ccnc(C(F)(F)F)n2)cc1C1[C@@H]2CC(N3CCOC[C@H]3C)C[C@@H]12.

What is the InChIKey of (3R)-3-methyl-4-[(1R,5R)-6-[1-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine?

The InChIKey is LFNGOWLCBICNON-OKLHXDLCSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-12(2)30-19(10-18(28-30)17-4-5-26-21(27-17)22(23,24)25)20-15-8-14(9-16(15)20)29-6-7-31-11-13(29)3/h4-5,10,12-16,20H,6-9,11H2,1-3H3/t13-,14?,15-,16-,20?/m1/s1.

What are the key properties of (3R)-3-methyl-4-[(1R,5R)-6-[1-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine?

(3R)-3-methyl-4-[(1R,5R)-6-[1-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine has a molecular weight of 435.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-methyl-4-[(1R,5R)-6-[1-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine is sourced from PubChem (CID 176900793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).