(2R)-2-cyclopropyl-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide

C22H32FN5O2 — CID 167430235

IUPAC(2R)-2-cyclopropyl-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
SMILESCO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1C1C[C@H]2CC[C@H](C1)N2[C@@H](C(N)=O)C1CC1
InChIInChI=1S/C22H32FN5O2/c1-30-19-12-27(22-25-10-15(23)11-26-22)7-6-18(19)14-8-16-4-5-17(9-14)28(16)20(21(24)29)13-2-3-13/h10-11,13-14,16-20H,2-9,12H2,1H3,(H2,24,29)/t16-,17-,18-,19-,20-/m1/s1
InChIKeyAXOUSJFGEOVDQT-LASHMREHSA-N
MW417.53 g/mol
LogP1.96
Rot. Bonds6

About (2R)-2-cyclopropyl-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide

(2R)-2-cyclopropyl-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide (PubChem CID 167430235) has the molecular formula C22H32FN5O2 and a molecular weight of 417.53 g/mol. Its IUPAC name is (2R)-2-cyclopropyl-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-cyclopropyl-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
PubChem CID167430235
Molecular FormulaC22H32FN5O2
Molecular Weight417.53 g/mol
Exact Mass417.25
IUPAC Name(2R)-2-cyclopropyl-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
SMILESCO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1C1C[C@H]2CC[C@H](C1)N2[C@@H](C(N)=O)C1CC1
InChIInChI=1S/C22H32FN5O2/c1-30-19-12-27(22-25-10-15(23)11-26-22)7-6-18(19)14-8-16-4-5-17(9-14)28(16)20(21(24)29)13-2-3-13/h10-11,13-14,16-20H,2-9,12H2,1H3,(H2,24,29)/t16-,17-,18-,19-,20-/m1/s1
InChIKeyAXOUSJFGEOVDQT-LASHMREHSA-N
XLogP1.96
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-cyclopropyl-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide with MolForge

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Related Compounds

Ledasorexton
CID 162702128
US11479552, Example 2
CID 162702113
US11479552, Example 4
CID 162702116
US11479552, Example 3
CID 162702110
3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane
CID 162443726
2-cyclopropyl-2-[3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 162443728
(2R)-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutanamide
CID 162443729
2-cyclopropyl-2-[3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 162443733
tert-butyl (1R,5S)-3-[1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 162702107
(2S)-2-[[(1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-3-methylbutanamide
CID 162702112
(2S)-2-cyclopropyl-3-[(1S,5R)-3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide
CID 162702120
tert-butyl (1S,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 162702123

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclopropyl-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The IUPAC name of (2R)-2-cyclopropyl-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide (CID 167430235) is (2R)-2-cyclopropyl-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide.
What is the SMILES notation for (2R)-2-cyclopropyl-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The canonical SMILES for (2R)-2-cyclopropyl-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide is CO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1C1C[C@H]2CC[C@H](C1)N2[C@@H](C(N)=O)C1CC1.
What is the InChIKey of (2R)-2-cyclopropyl-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The InChIKey is AXOUSJFGEOVDQT-LASHMREHSA-N. The full InChI is InChI=1S/C22H32FN5O2/c1-30-19-12-27(22-25-10-15(23)11-26-22)7-6-18(19)14-8-16-4-5-17(9-14)28(16)20(21(24)29)13-2-3-13/h10-11,13-14,16-20H,2-9,12H2,1H3,(H2,24,29)/t16-,17-,18-,19-,20-/m1/s1.
What are the key properties of (2R)-2-cyclopropyl-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
(2R)-2-cyclopropyl-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide has a molecular weight of 417.53 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclopropyl-2-[(1R,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide is sourced from PubChem (CID 167430235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).