(E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide

C20H20F3N5O — CID 162501607

About (E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide

(E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide (PubChem CID 162501607) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is (E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide
• PubChem CID: 162501607
• Molecular Formula: C20H20F3N5O
• Molecular Weight: 403.41 g/mol
• Exact Mass: 403.16
• IUPAC Name: (E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide
• SMILES: O=C(/C=C/c1cccnc1)NCCC1[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]12
• InChI: InChI=1S/C20H20F3N5O/c21-20(22,23)17-6-9-26-19(27-17)28-11-15-14(16(15)12-28)5-8-25-18(29)4-3-13-2-1-7-24-10-13/h1-4,6-7,9-10,14-16H,5,8,11-12H2,(H,25,29)/b4-3+/t14?,15-,16+
• InChIKey: KCKJKEUZQJCPLC-BEFSZCTCSA-N
• XLogP: 2.79
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.41
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide?

The IUPAC name of (E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide (CID 162501607) is (E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide?

The canonical SMILES for (E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide is O=C(/C=C/c1cccnc1)NCCC1[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]12.

What is the InChIKey of (E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide?

The InChIKey is KCKJKEUZQJCPLC-BEFSZCTCSA-N. The full InChI is InChI=1S/C20H20F3N5O/c21-20(22,23)17-6-9-26-19(27-17)28-11-15-14(16(15)12-28)5-8-25-18(29)4-3-13-2-1-7-24-10-13/h1-4,6-7,9-10,14-16H,5,8,11-12H2,(H,25,29)/b4-3+/t14?,15-,16+.

What are the key properties of (E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide?

(E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide has a molecular weight of 403.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 162501607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).