potassium 2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]pyrazol-4-yl]acetamide

C18H24F6KN5O2 — CID 169172618

About potassium 2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]pyrazol-4-yl]acetamide

potassium 2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]pyrazol-4-yl]acetamide (PubChem CID 169172618) has the molecular formula C18H24F6KN5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is potassium 2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]pyrazol-4-yl]acetamide.

Molecular Properties

• Compound Name: potassium 2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]pyrazol-4-yl]acetamide
• PubChem CID: 169172618
• Molecular Formula: C18H24F6KN5O2
• Molecular Weight: 495.51 g/mol
• Exact Mass: 495.15
• IUPAC Name: potassium 2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]pyrazol-4-yl]acetamide
• SMILES: [H]/[C-]=C(/NCC(F)(F)F)C(COC)n1cc(NC(=O)C(N)C2CCC(F)(F)CC2)c(F)n1.[K+]
• InChI: InChI=1S/C18H24F6N5O2.K/c1-10(26-9-18(22,23)24)13(8-31-2)29-7-12(15(19)28-29)27-16(30)14(25)11-3-5-17(20,21)6-4-11;/h1,7,11,13-14,26H,3-6,8-9,25H2,2H3,(H,27,30);/q-1;+1
• InChIKey: SAOSJFSBLLAKDH-UHFFFAOYSA-N
• XLogP: -0.23
• TPSA: 94.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.51
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium 2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]pyrazol-4-yl]acetamide?

The IUPAC name of potassium 2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]pyrazol-4-yl]acetamide (CID 169172618) is potassium 2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]pyrazol-4-yl]acetamide.

What is the SMILES notation for potassium 2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]pyrazol-4-yl]acetamide?

The canonical SMILES for potassium 2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]pyrazol-4-yl]acetamide is [H]/[C-]=C(/NCC(F)(F)F)C(COC)n1cc(NC(=O)C(N)C2CCC(F)(F)CC2)c(F)n1.[K+].

What is the InChIKey of potassium 2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]pyrazol-4-yl]acetamide?

The InChIKey is SAOSJFSBLLAKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6N5O2.K/c1-10(26-9-18(22,23)24)13(8-31-2)29-7-12(15(19)28-29)27-16(30)14(25)11-3-5-17(20,21)6-4-11;/h1,7,11,13-14,26H,3-6,8-9,25H2,2H3,(H,27,30);/q-1;+1.

What are the key properties of potassium 2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]pyrazol-4-yl]acetamide?

potassium 2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]pyrazol-4-yl]acetamide has a molecular weight of 495.51 g/mol, XLogP of -0.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 2-amino-2-(4,4-difluorocyclohexyl)-N-[3-fluoro-1-[1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 169172618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).