5-[1-(2,2-difluoroethyl)-5-[(5S,6S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hex-1-enyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine

C21H23F4N5O2 — CID 148836529

About 5-[1-(2,2-difluoroethyl)-5-[(5S,6S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hex-1-enyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine

5-[1-(2,2-difluoroethyl)-5-[(5S,6S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hex-1-enyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine (PubChem CID 148836529) has the molecular formula C21H23F4N5O2 and a molecular weight of 453.44 g/mol. Its IUPAC name is 5-[1-(2,2-difluoroethyl)-5-[(5S,6S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hex-1-enyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[1-(2,2-difluoroethyl)-5-[(5S,6S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hex-1-enyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine
• PubChem CID: 148836529
• Molecular Formula: C21H23F4N5O2
• Molecular Weight: 453.44 g/mol
• Exact Mass: 453.18
• IUPAC Name: 5-[1-(2,2-difluoroethyl)-5-[(5S,6S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hex-1-enyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine
• SMILES: Nc1ncc(-c2cc([C@@H]3C4=CC(N5CCOCC5)C[C@H]43)n(CC(F)F)n2)cc1OC(F)F
• InChI: InChI=1S/C21H23F4N5O2/c22-18(23)10-30-16(19-13-6-12(7-14(13)19)29-1-3-31-4-2-29)8-15(28-30)11-5-17(32-21(24)25)20(26)27-9-11/h5-6,8-9,12,14,18-19,21H,1-4,7,10H2,(H2,26,27)/t12?,14-,19-/m1/s1
• InChIKey: OURTUTDVVHYWNP-WHJNKQGSSA-N
• XLogP: 3.14
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.44
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-difluoroethyl)-5-[(5S,6S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hex-1-enyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine?

The IUPAC name of 5-[1-(2,2-difluoroethyl)-5-[(5S,6S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hex-1-enyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine (CID 148836529) is 5-[1-(2,2-difluoroethyl)-5-[(5S,6S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hex-1-enyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine.

What is the SMILES notation for 5-[1-(2,2-difluoroethyl)-5-[(5S,6S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hex-1-enyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine?

The canonical SMILES for 5-[1-(2,2-difluoroethyl)-5-[(5S,6S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hex-1-enyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine is Nc1ncc(-c2cc([C@@H]3C4=CC(N5CCOCC5)C[C@H]43)n(CC(F)F)n2)cc1OC(F)F.

What is the InChIKey of 5-[1-(2,2-difluoroethyl)-5-[(5S,6S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hex-1-enyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine?

The InChIKey is OURTUTDVVHYWNP-WHJNKQGSSA-N. The full InChI is InChI=1S/C21H23F4N5O2/c22-18(23)10-30-16(19-13-6-12(7-14(13)19)29-1-3-31-4-2-29)8-15(28-30)11-5-17(32-21(24)25)20(26)27-9-11/h5-6,8-9,12,14,18-19,21H,1-4,7,10H2,(H2,26,27)/t12?,14-,19-/m1/s1.

What are the key properties of 5-[1-(2,2-difluoroethyl)-5-[(5S,6S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hex-1-enyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine?

5-[1-(2,2-difluoroethyl)-5-[(5S,6S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hex-1-enyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine has a molecular weight of 453.44 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2,2-difluoroethyl)-5-[(5S,6S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hex-1-enyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 148836529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).