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

C25H23F5N6O3 — CID 90118964

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

5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide (PubChem CID 90118964) has the molecular formula C25H23F5N6O3 and a molecular weight of 550.49 g/mol. Its IUPAC name is 5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide
• PubChem CID: 90118964
• Molecular Formula: C25H23F5N6O3
• Molecular Weight: 550.49 g/mol
• Exact Mass: 550.18
• IUPAC Name: 5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide
• SMILES: NC(=O)c1c(-c2ccc(Oc3cccc(C(F)(F)F)n3)cc2)nn([C@@H]2CCCN(C(=O)/C=C/C(F)F)C2)c1N
• InChI: InChI=1S/C25H23F5N6O3/c26-18(27)10-11-20(37)35-12-2-3-15(13-35)36-23(31)21(24(32)38)22(34-36)14-6-8-16(9-7-14)39-19-5-1-4-17(33-19)25(28,29)30/h1,4-11,15,18H,2-3,12-13,31H2,(H2,32,38)/b11-10+/t15-/m1/s1
• InChIKey: UYAWNZFVHHTQLY-AUECHBEKSA-N
• XLogP: 4.42
• TPSA: 129.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide (CID 90118964) is 5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-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-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide is NC(=O)c1c(-c2ccc(Oc3cccc(C(F)(F)F)n3)cc2)nn([C@@H]2CCCN(C(=O)/C=C/C(F)F)C2)c1N.

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

The InChIKey is UYAWNZFVHHTQLY-AUECHBEKSA-N. The full InChI is InChI=1S/C25H23F5N6O3/c26-18(27)10-11-20(37)35-12-2-3-15(13-35)36-23(31)21(24(32)38)22(34-36)14-6-8-16(9-7-14)39-19-5-1-4-17(33-19)25(28,29)30/h1,4-11,15,18H,2-3,12-13,31H2,(H2,32,38)/b11-10+/t15-/m1/s1.

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

5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide has a molecular weight of 550.49 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90118964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).