5-amino-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide

C25H22F3N7O3 — CID 123905797

About 5-amino-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide

5-amino-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide (PubChem CID 123905797) has the molecular formula C25H22F3N7O3 and a molecular weight of 525.49 g/mol. Its IUPAC name is 5-amino-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide
• PubChem CID: 123905797
• Molecular Formula: C25H22F3N7O3
• Molecular Weight: 525.49 g/mol
• Exact Mass: 525.17
• IUPAC Name: 5-amino-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide
• SMILES: [C-]#[N+]/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(C(F)(F)F)n4)cc3)c(C(N)=O)c2N)C1
• InChI: InChI=1S/C25H22F3N7O3/c1-31-12-11-20(36)34-13-3-4-16(14-34)35-23(29)21(24(30)37)22(33-35)15-7-9-17(10-8-15)38-19-6-2-5-18(32-19)25(26,27)28/h2,5-12,16H,3-4,13-14,29H2,(H2,30,37)/b12-11+
• InChIKey: QJLCVSLGIYIVKZ-VAWYXSNFSA-N
• XLogP: 4.03
• TPSA: 133.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.49
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide (CID 123905797) is 5-amino-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide is [C-]#[N+]/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(C(F)(F)F)n4)cc3)c(C(N)=O)c2N)C1.

What is the InChIKey of 5-amino-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide?

The InChIKey is QJLCVSLGIYIVKZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H22F3N7O3/c1-31-12-11-20(36)34-13-3-4-16(14-34)35-23(29)21(24(30)37)22(33-35)15-7-9-17(10-8-15)38-19-6-2-5-18(32-19)25(26,27)28/h2,5-12,16H,3-4,13-14,29H2,(H2,30,37)/b12-11+.

What are the key properties of 5-amino-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide?

5-amino-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide has a molecular weight of 525.49 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 123905797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).