(1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid

C19H20F3N5O2 — CID 142779628

About (1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid

(1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid (PubChem CID 142779628) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is (1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid.

Molecular Properties

• Compound Name: (1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
• PubChem CID: 142779628
• Molecular Formula: C19H20F3N5O2
• Molecular Weight: 407.40 g/mol
• Exact Mass: 407.16
• IUPAC Name: (1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
• SMILES: CCCNc1nc(Nc2ccc3c(c2)[C@H]2CC[C@@H]3N2C(=O)O)ncc1C(F)(F)F
• InChI: InChI=1S/C19H20F3N5O2/c1-2-7-23-16-13(19(20,21)22)9-24-17(26-16)25-10-3-4-11-12(8-10)15-6-5-14(11)27(15)18(28)29/h3-4,8-9,14-15H,2,5-7H2,1H3,(H,28,29)(H2,23,24,25,26)/t14-,15+/m0/s1
• InChIKey: SAHXEUMTOCGLTD-LSDHHAIUSA-N
• XLogP: 4.93
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.40
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid?

The IUPAC name of (1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid (CID 142779628) is (1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid.

What is the SMILES notation for (1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid?

The canonical SMILES for (1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid is CCCNc1nc(Nc2ccc3c(c2)[C@H]2CC[C@@H]3N2C(=O)O)ncc1C(F)(F)F.

What is the InChIKey of (1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid?

The InChIKey is SAHXEUMTOCGLTD-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H20F3N5O2/c1-2-7-23-16-13(19(20,21)22)9-24-17(26-16)25-10-3-4-11-12(8-10)15-6-5-14(11)27(15)18(28)29/h3-4,8-9,14-15H,2,5-7H2,1H3,(H,28,29)(H2,23,24,25,26)/t14-,15+/m0/s1.

What are the key properties of (1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid?

(1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid has a molecular weight of 407.40 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8S)-4-[[4-(propylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid is sourced from PubChem (CID 142779628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).