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

C19H22F3N7O2 — CID 68780543

About (1S,2S,3R,4R)-N-(2-hydroxyethyl)-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-(2-hydroxyethyl)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 68780543) has the molecular formula C19H22F3N7O2 and a molecular weight of 437.43 g/mol. Its IUPAC name is (1S,2S,3R,4R)-N-(2-hydroxyethyl)-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-(2-hydroxyethyl)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 68780543
• Molecular Formula: C19H22F3N7O2
• Molecular Weight: 437.43 g/mol
• Exact Mass: 437.18
• IUPAC Name: (1S,2S,3R,4R)-N-(2-hydroxyethyl)-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)NCCO)[C@@H]4C=C[C@H]3C4)n2)cn1
• InChI: InChI=1S/C19H22F3N7O2/c1-29-9-12(7-25-29)26-18-24-8-13(19(20,21)22)16(28-18)27-15-11-3-2-10(6-11)14(15)17(31)23-4-5-30/h2-3,7-11,14-15,30H,4-6H2,1H3,(H,23,31)(H2,24,26,27,28)/t10-,11+,14+,15-/m1/s1
• InChIKey: CAMXHQIJVZTBFW-FDRIWYBQSA-N
• XLogP: 1.68
• TPSA: 116.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.43
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 68780543) is (1S,2S,3R,4R)-N-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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)NCCO)[C@@H]4C=C[C@H]3C4)n2)cn1.

What is the InChIKey of (1S,2S,3R,4R)-N-(2-hydroxyethyl)-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 CAMXHQIJVZTBFW-FDRIWYBQSA-N. The full InChI is InChI=1S/C19H22F3N7O2/c1-29-9-12(7-25-29)26-18-24-8-13(19(20,21)22)16(28-18)27-15-11-3-2-10(6-11)14(15)17(31)23-4-5-30/h2-3,7-11,14-15,30H,4-6H2,1H3,(H,23,31)(H2,24,26,27,28)/t10-,11+,14+,15-/m1/s1.

What are the key properties of (1S,2S,3R,4R)-N-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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 437.43 g/mol, XLogP of 1.68, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-N-(2-hydroxyethyl)-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 68780543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).