(2S)-2-amino-3,3-dicyclopropyl-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-2-ium-4-yl]ethyl]pyrazol-4-yl]propanamide

C19H28F4N7O2+ — CID 169172768

About (2S)-2-amino-3,3-dicyclopropyl-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-2-ium-4-yl]ethyl]pyrazol-4-yl]propanamide

(2S)-2-amino-3,3-dicyclopropyl-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-2-ium-4-yl]ethyl]pyrazol-4-yl]propanamide (PubChem CID 169172768) has the molecular formula C19H28F4N7O2+ and a molecular weight of 462.47 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dicyclopropyl-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-2-ium-4-yl]ethyl]pyrazol-4-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-3,3-dicyclopropyl-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-2-ium-4-yl]ethyl]pyrazol-4-yl]propanamide
• PubChem CID: 169172768
• Molecular Formula: C19H28F4N7O2+
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.22
• IUPAC Name: (2S)-2-amino-3,3-dicyclopropyl-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-2-ium-4-yl]ethyl]pyrazol-4-yl]propanamide
• SMILES: COCC(C1=CN[NH2+]N1CC(F)(F)F)n1cc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)c(F)n1
• InChI: InChI=1S/C19H27F4N7O2/c1-32-8-14(13-6-25-28-30(13)9-19(21,22)23)29-7-12(17(20)27-29)26-18(31)16(24)15(10-2-3-10)11-4-5-11/h6-7,10-11,14-16,25,28H,2-5,8-9,24H2,1H3,(H,26,31)/p+1/t14?,16-/m0/s1
• InChIKey: CUHZAMUQAOHILQ-WMCAAGNKSA-O
• XLogP: 0.61
• TPSA: 114.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.47
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dicyclopropyl-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-2-ium-4-yl]ethyl]pyrazol-4-yl]propanamide?

The IUPAC name of (2S)-2-amino-3,3-dicyclopropyl-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-2-ium-4-yl]ethyl]pyrazol-4-yl]propanamide (CID 169172768) is (2S)-2-amino-3,3-dicyclopropyl-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-2-ium-4-yl]ethyl]pyrazol-4-yl]propanamide.

What is the SMILES notation for (2S)-2-amino-3,3-dicyclopropyl-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-2-ium-4-yl]ethyl]pyrazol-4-yl]propanamide?

The canonical SMILES for (2S)-2-amino-3,3-dicyclopropyl-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-2-ium-4-yl]ethyl]pyrazol-4-yl]propanamide is COCC(C1=CN[NH2+]N1CC(F)(F)F)n1cc(NC(=O)[C@@H](N)C(C2CC2)C2CC2)c(F)n1.

What is the InChIKey of (2S)-2-amino-3,3-dicyclopropyl-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-2-ium-4-yl]ethyl]pyrazol-4-yl]propanamide?

The InChIKey is CUHZAMUQAOHILQ-WMCAAGNKSA-O. The full InChI is InChI=1S/C19H27F4N7O2/c1-32-8-14(13-6-25-28-30(13)9-19(21,22)23)29-7-12(17(20)27-29)26-18(31)16(24)15(10-2-3-10)11-4-5-11/h6-7,10-11,14-16,25,28H,2-5,8-9,24H2,1H3,(H,26,31)/p+1/t14?,16-/m0/s1.

What are the key properties of (2S)-2-amino-3,3-dicyclopropyl-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-2-ium-4-yl]ethyl]pyrazol-4-yl]propanamide?

(2S)-2-amino-3,3-dicyclopropyl-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-2-ium-4-yl]ethyl]pyrazol-4-yl]propanamide has a molecular weight of 462.47 g/mol, XLogP of 0.61, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3,3-dicyclopropyl-N-[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)-1,2-dihydrotriazol-2-ium-4-yl]ethyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 169172768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).