(1S,2S,3R,4R)-N-cyclopropyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C20H22F3N7O — CID 68783233

About (1S,2S,3R,4R)-N-cyclopropyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-N-cyclopropyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 68783233) has the molecular formula C20H22F3N7O and a molecular weight of 433.44 g/mol. Its IUPAC name is (1S,2S,3R,4R)-N-cyclopropyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-N-cyclopropyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 68783233
• Molecular Formula: C20H22F3N7O
• Molecular Weight: 433.44 g/mol
• Exact Mass: 433.18
• IUPAC Name: (1S,2S,3R,4R)-N-cyclopropyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3[C@@H](C(=O)NC4CC4)[C@@H]4C=C[C@H]3C4)n2)cn1
• InChI: InChI=1S/C20H22F3N7O/c1-30-9-13(7-25-30)27-19-24-8-14(20(21,22)23)17(29-19)28-16-11-3-2-10(6-11)15(16)18(31)26-12-4-5-12/h2-3,7-12,15-16H,4-6H2,1H3,(H,26,31)(H2,24,27,28,29)/t10-,11+,15+,16-/m1/s1
• InChIKey: CIXLLNNDLZVHIJ-LZJQFABFSA-N
• XLogP: 2.85
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.44
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
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 (1S,2S,3R,4R)-N-cyclopropyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1S,2S,3R,4R)-N-cyclopropyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 68783233) is (1S,2S,3R,4R)-N-cyclopropyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for (1S,2S,3R,4R)-N-cyclopropyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1S,2S,3R,4R)-N-cyclopropyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3[C@@H](C(=O)NC4CC4)[C@@H]4C=C[C@H]3C4)n2)cn1.

What is the InChIKey of (1S,2S,3R,4R)-N-cyclopropyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is CIXLLNNDLZVHIJ-LZJQFABFSA-N. The full InChI is InChI=1S/C20H22F3N7O/c1-30-9-13(7-25-30)27-19-24-8-14(20(21,22)23)17(29-19)28-16-11-3-2-10(6-11)15(16)18(31)26-12-4-5-12/h2-3,7-12,15-16H,4-6H2,1H3,(H,26,31)(H2,24,27,28,29)/t10-,11+,15+,16-/m1/s1.

What are the key properties of (1S,2S,3R,4R)-N-cyclopropyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

(1S,2S,3R,4R)-N-cyclopropyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 433.44 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-N-cyclopropyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 68783233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).