1-[(3R,6S)-1-ethyl-6-(trifluoromethyl)piperidin-3-yl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide

C26H32F4N6O3 — CID 175726953

About 1-[(3R,6S)-1-ethyl-6-(trifluoromethyl)piperidin-3-yl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide

1-[(3R,6S)-1-ethyl-6-(trifluoromethyl)piperidin-3-yl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 175726953) has the molecular formula C26H32F4N6O3 and a molecular weight of 552.57 g/mol. Its IUPAC name is 1-[(3R,6S)-1-ethyl-6-(trifluoromethyl)piperidin-3-yl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3R,6S)-1-ethyl-6-(trifluoromethyl)piperidin-3-yl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
• PubChem CID: 175726953
• Molecular Formula: C26H32F4N6O3
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.25
• IUPAC Name: 1-[(3R,6S)-1-ethyl-6-(trifluoromethyl)piperidin-3-yl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
• SMILES: CCN1C[C@H](C23CCC(CC(C(N)=O)C2)N3C(=O)c2cc(-c3cc(OC)ncc3F)n[nH]2)CC[C@H]1C(F)(F)F
• InChI: InChI=1S/C26H32F4N6O3/c1-3-35-13-15(4-5-21(35)26(28,29)30)25-7-6-16(8-14(11-25)23(31)37)36(25)24(38)20-10-19(33-34-20)17-9-22(39-2)32-12-18(17)27/h9-10,12,14-16,21H,3-8,11,13H2,1-2H3,(H2,31,37)(H,33,34)/t14?,15-,16?,21+,25?/m1/s1
• InChIKey: NQGKUPDEYWTQIP-GDGLBBISSA-N
• XLogP: 3.52
• TPSA: 117.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S)-1-ethyl-6-(trifluoromethyl)piperidin-3-yl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?

The IUPAC name of 1-[(3R,6S)-1-ethyl-6-(trifluoromethyl)piperidin-3-yl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 175726953) is 1-[(3R,6S)-1-ethyl-6-(trifluoromethyl)piperidin-3-yl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide.

What is the SMILES notation for 1-[(3R,6S)-1-ethyl-6-(trifluoromethyl)piperidin-3-yl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?

The canonical SMILES for 1-[(3R,6S)-1-ethyl-6-(trifluoromethyl)piperidin-3-yl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide is CCN1C[C@H](C23CCC(CC(C(N)=O)C2)N3C(=O)c2cc(-c3cc(OC)ncc3F)n[nH]2)CC[C@H]1C(F)(F)F.

What is the InChIKey of 1-[(3R,6S)-1-ethyl-6-(trifluoromethyl)piperidin-3-yl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?

The InChIKey is NQGKUPDEYWTQIP-GDGLBBISSA-N. The full InChI is InChI=1S/C26H32F4N6O3/c1-3-35-13-15(4-5-21(35)26(28,29)30)25-7-6-16(8-14(11-25)23(31)37)36(25)24(38)20-10-19(33-34-20)17-9-22(39-2)32-12-18(17)27/h9-10,12,14-16,21H,3-8,11,13H2,1-2H3,(H2,31,37)(H,33,34)/t14?,15-,16?,21+,25?/m1/s1.

What are the key properties of 1-[(3R,6S)-1-ethyl-6-(trifluoromethyl)piperidin-3-yl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?

1-[(3R,6S)-1-ethyl-6-(trifluoromethyl)piperidin-3-yl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 552.57 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,6S)-1-ethyl-6-(trifluoromethyl)piperidin-3-yl]-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 175726953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).