4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide

C26H31F4N5O4 — CID 175955494

About 4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide

4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide (PubChem CID 175955494) has the molecular formula C26H31F4N5O4 and a molecular weight of 553.56 g/mol. Its IUPAC name is 4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide
• PubChem CID: 175955494
• Molecular Formula: C26H31F4N5O4
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.23
• IUPAC Name: 4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide
• SMILES: COc1cc(-c2cc(C(=O)N3CCC(C(=O)NC4CCC(CO)(C(F)(F)F)CC4)CC34CC4)[nH]n2)c(F)cn1
• InChI: InChI=1S/C26H31F4N5O4/c1-39-21-10-17(18(27)13-31-21)19-11-20(34-33-19)23(38)35-9-4-15(12-25(35)7-8-25)22(37)32-16-2-5-24(14-36,6-3-16)26(28,29)30/h10-11,13,15-16,36H,2-9,12,14H2,1H3,(H,32,37)(H,33,34)
• InChIKey: GVGHBPWPAFXGJM-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide?

The IUPAC name of 4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide (CID 175955494) is 4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide.

What is the SMILES notation for 4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide?

The canonical SMILES for 4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide is COc1cc(-c2cc(C(=O)N3CCC(C(=O)NC4CCC(CO)(C(F)(F)F)CC4)CC34CC4)[nH]n2)c(F)cn1.

What is the InChIKey of 4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide?

The InChIKey is GVGHBPWPAFXGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N5O4/c1-39-21-10-17(18(27)13-31-21)19-11-20(34-33-19)23(38)35-9-4-15(12-25(35)7-8-25)22(37)32-16-2-5-24(14-36,6-3-16)26(28,29)30/h10-11,13,15-16,36H,2-9,12,14H2,1H3,(H,32,37)(H,33,34).

What are the key properties of 4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide?

4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide has a molecular weight of 553.56 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-4-azaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 175955494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).