(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carboxylic acid;(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide

C32H36F3N11O3 — CID 157321114

About (1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carboxylic acid;(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide

(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carboxylic acid;(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide (PubChem CID 157321114) has the molecular formula C32H36F3N11O3 and a molecular weight of 679.71 g/mol. Its IUPAC name is (1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carboxylic acid;(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carboxylic acid;(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
• PubChem CID: 157321114
• Molecular Formula: C32H36F3N11O3
• Molecular Weight: 679.71 g/mol
• Exact Mass: 679.30
• IUPAC Name: (1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carboxylic acid;(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
• SMILES: CC[C@@H]1C[C@@H](C(=O)NCC(F)(F)F)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.CC[C@@H]1C[C@@H](C(=O)O)C[C@@H]1c1nnc2cnc3[nH]ccc3n12
• InChI: InChI=1S/C17H19F3N6O.C15H17N5O2/c1-2-9-5-10(16(27)23-8-17(18,19)20)6-11(9)15-25-24-13-7-22-14-12(26(13)15)3-4-21-14;1-2-8-5-9(15(21)22)6-10(8)14-19-18-12-7-17-13-11(20(12)14)3-4-16-13/h3-4,7,9-11,21H,2,5-6,8H2,1H3,(H,23,27);3-4,7-10,16H,2,5-6H2,1H3,(H,21,22)/t9-,10-,11+;8-,9-,10+/m11/s1
• InChIKey: BEEFOWRRZZNEJQ-DPHCYWOQSA-N
• XLogP: 5.01
• TPSA: 184.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.71
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carboxylic acid;(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?

The IUPAC name of (1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carboxylic acid;(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide (CID 157321114) is (1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carboxylic acid;(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide.

What is the SMILES notation for (1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carboxylic acid;(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?

The canonical SMILES for (1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carboxylic acid;(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide is CC[C@@H]1C[C@@H](C(=O)NCC(F)(F)F)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.CC[C@@H]1C[C@@H](C(=O)O)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.

What is the InChIKey of (1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carboxylic acid;(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?

The InChIKey is BEEFOWRRZZNEJQ-DPHCYWOQSA-N. The full InChI is InChI=1S/C17H19F3N6O.C15H17N5O2/c1-2-9-5-10(16(27)23-8-17(18,19)20)6-11(9)15-25-24-13-7-22-14-12(26(13)15)3-4-21-14;1-2-8-5-9(15(21)22)6-10(8)14-19-18-12-7-17-13-11(20(12)14)3-4-16-13/h3-4,7,9-11,21H,2,5-6,8H2,1H3,(H,23,27);3-4,7-10,16H,2,5-6H2,1H3,(H,21,22)/t9-,10-,11+;8-,9-,10+/m11/s1.

What are the key properties of (1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carboxylic acid;(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide?

(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carboxylic acid;(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide has a molecular weight of 679.71 g/mol, XLogP of 5.01, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentane-1-carboxylic acid;(1R,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 157321114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).