1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-piperidin-4-ylethanol;tert-butyl 4-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate

C45H48F6N14O8 — CID 167538663

About 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-piperidin-4-ylethanol;tert-butyl 4-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate

1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-piperidin-4-ylethanol;tert-butyl 4-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate (PubChem CID 167538663) has the molecular formula C45H48F6N14O8 and a molecular weight of 1026.96 g/mol. Its IUPAC name is 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-piperidin-4-ylethanol;tert-butyl 4-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-piperidin-4-ylethanol;tert-butyl 4-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate
• PubChem CID: 167538663
• Molecular Formula: C45H48F6N14O8
• Molecular Weight: 1026.96 g/mol
• Exact Mass: 1026.37
• IUPAC Name: 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-piperidin-4-ylethanol;tert-butyl 4-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C(O)(c2ccc(-n3cc(-c4ccnc(N)c4[N+](=O)[O-])cn3)nc2)C(F)(F)F)CC1.Nc1nccc(-c2cnn(-c3ccc(C(O)(C4CCNCC4)C(F)(F)F)cn3)c2)c1[N+](=O)[O-]
• InChI: InChI=1S/C25H28F3N7O5.C20H20F3N7O3/c1-23(2,3)40-22(36)33-10-7-16(8-11-33)24(37,25(26,27)28)17-4-5-19(31-13-17)34-14-15(12-32-34)18-6-9-30-21(29)20(18)35(38)39;21-20(22,23)19(31,13-3-6-25-7-4-13)14-1-2-16(27-10-14)29-11-12(9-28-29)15-5-8-26-18(24)17(15)30(32)33/h4-6,9,12-14,16,37H,7-8,10-11H2,1-3H3,(H2,29,30);1-2,5,8-11,13,25,31H,3-4,6-7H2,(H2,24,26)
• InChIKey: AWNWLDSVRKNMNA-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 307.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.96
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-piperidin-4-ylethanol;tert-butyl 4-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate?

The IUPAC name of 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-piperidin-4-ylethanol;tert-butyl 4-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate (CID 167538663) is 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-piperidin-4-ylethanol;tert-butyl 4-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate.

What is the SMILES notation for 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-piperidin-4-ylethanol;tert-butyl 4-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate?

The canonical SMILES for 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-piperidin-4-ylethanol;tert-butyl 4-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(O)(c2ccc(-n3cc(-c4ccnc(N)c4[N+](=O)[O-])cn3)nc2)C(F)(F)F)CC1.Nc1nccc(-c2cnn(-c3ccc(C(O)(C4CCNCC4)C(F)(F)F)cn3)c2)c1[N+](=O)[O-].

What is the InChIKey of 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-piperidin-4-ylethanol;tert-butyl 4-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate?

The InChIKey is AWNWLDSVRKNMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O5.C20H20F3N7O3/c1-23(2,3)40-22(36)33-10-7-16(8-11-33)24(37,25(26,27)28)17-4-5-19(31-13-17)34-14-15(12-32-34)18-6-9-30-21(29)20(18)35(38)39;21-20(22,23)19(31,13-3-6-25-7-4-13)14-1-2-16(27-10-14)29-11-12(9-28-29)15-5-8-26-18(24)17(15)30(32)33/h4-6,9,12-14,16,37H,7-8,10-11H2,1-3H3,(H2,29,30);1-2,5,8-11,13,25,31H,3-4,6-7H2,(H2,24,26).

What are the key properties of 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-piperidin-4-ylethanol;tert-butyl 4-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate?

1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-piperidin-4-ylethanol;tert-butyl 4-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate has a molecular weight of 1026.96 g/mol, XLogP of 6.79, 10 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-piperidin-4-ylethanol;tert-butyl 4-[1-[6-[4-(2-amino-3-nitro-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167538663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).