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

C18H20F3N7O — CID 68782618

About (1S,2S,3R,4R)-N-methyl-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-methyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 68782618) has the molecular formula C18H20F3N7O and a molecular weight of 407.40 g/mol. Its IUPAC name is (1S,2S,3R,4R)-N-methyl-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-methyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 68782618
• Molecular Formula: C18H20F3N7O
• Molecular Weight: 407.40 g/mol
• Exact Mass: 407.17
• IUPAC Name: (1S,2S,3R,4R)-N-methyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: CNC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(C)c3)ncc2C(F)(F)F)[C@H]2C=C[C@@H]1C2
• InChI: InChI=1S/C18H20F3N7O/c1-22-16(29)13-9-3-4-10(5-9)14(13)26-15-12(18(19,20)21)7-23-17(27-15)25-11-6-24-28(2)8-11/h3-4,6-10,13-14H,5H2,1-2H3,(H,22,29)(H2,23,25,26,27)/t9-,10+,13+,14-/m1/s1
• InChIKey: XXHKWYBEHKUWRK-XXSPCDMZSA-N
• XLogP: 2.32
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.40
LogP ≤ 5	2.32
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-methyl-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-methyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 68782618) is (1S,2S,3R,4R)-N-methyl-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-methyl-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-methyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CNC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(C)c3)ncc2C(F)(F)F)[C@H]2C=C[C@@H]1C2.

What is the InChIKey of (1S,2S,3R,4R)-N-methyl-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 XXHKWYBEHKUWRK-XXSPCDMZSA-N. The full InChI is InChI=1S/C18H20F3N7O/c1-22-16(29)13-9-3-4-10(5-9)14(13)26-15-12(18(19,20)21)7-23-17(27-15)25-11-6-24-28(2)8-11/h3-4,6-10,13-14H,5H2,1-2H3,(H,22,29)(H2,23,25,26,27)/t9-,10+,13+,14-/m1/s1.

What are the key properties of (1S,2S,3R,4R)-N-methyl-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-methyl-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 407.40 g/mol, XLogP of 2.32, 5 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-methyl-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 68782618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).