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

C24H27F4N5O3 — CID 167064756

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

(1S,5R)-8-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 167064756) has the molecular formula C24H27F4N5O3 and a molecular weight of 509.50 g/mol. Its IUPAC name is (1S,5R)-8-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

• Compound Name: (1S,5R)-8-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide
• PubChem CID: 167064756
• Molecular Formula: C24H27F4N5O3
• Molecular Weight: 509.50 g/mol
• Exact Mass: 509.21
• IUPAC Name: (1S,5R)-8-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide
• SMILES: Cc1cc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3CC(C(=O)N[C@@H]3CC[C@H](C(F)(F)F)OC3)C4)[nH]n2)c(F)cn1
• InChI: InChI=1S/C24H27F4N5O3/c1-12-6-17(18(25)10-29-12)19-9-20(32-31-19)23(35)33-15-3-4-16(33)8-13(7-15)22(34)30-14-2-5-21(36-11-14)24(26,27)28/h6,9-10,13-16,21H,2-5,7-8,11H2,1H3,(H,30,34)(H,31,32)/t13?,14-,15-,16+,21-/m1/s1
• InChIKey: KRKMUPRWRJRCFG-GMRUYIASSA-N
• XLogP: 3.53
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1S,5R)-8-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 167064756) is (1S,5R)-8-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide.

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

The canonical SMILES for (1S,5R)-8-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide is Cc1cc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3CC(C(=O)N[C@@H]3CC[C@H](C(F)(F)F)OC3)C4)[nH]n2)c(F)cn1.

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

The InChIKey is KRKMUPRWRJRCFG-GMRUYIASSA-N. The full InChI is InChI=1S/C24H27F4N5O3/c1-12-6-17(18(25)10-29-12)19-9-20(32-31-19)23(35)33-15-3-4-16(33)8-13(7-15)22(34)30-14-2-5-21(36-11-14)24(26,27)28/h6,9-10,13-16,21H,2-5,7-8,11H2,1H3,(H,30,34)(H,31,32)/t13?,14-,15-,16+,21-/m1/s1.

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

(1S,5R)-8-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 509.50 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-8-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 167064756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).