(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

C22H34FN5O2 — CID 162443729

IUPAC(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
SMILESCO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1C1C[C@H]2CC[C@H](C1)N2[C@@H](C(N)=O)C(C)C
InChIInChI=1S/C22H34FN5O2/c1-13(2)20(21(24)29)28-16-4-5-17(28)9-14(8-16)18-6-7-27(12-19(18)30-3)22-25-10-15(23)11-26-22/h10-11,13-14,16-20H,4-9,12H2,1-3H3,(H2,24,29)/t16-,17-,18-,19-,20-/m1/s1
InChIKeyJSWRKGMZUZOKEL-LASHMREHSA-N
MW419.55 g/mol
LogP2.21
Rot. Bonds6

About (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

(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 (PubChem CID 162443729) has the molecular formula C22H34FN5O2 and a molecular weight of 419.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162443729
Molecular FormulaC22H34FN5O2
Molecular Weight419.55 g/mol
Exact Mass419.27
IUPAC Name(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
SMILESCO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1C1C[C@H]2CC[C@H](C1)N2[C@@H](C(N)=O)C(C)C
InChIInChI=1S/C22H34FN5O2/c1-13(2)20(21(24)29)28-16-4-5-17(28)9-14(8-16)18-6-7-27(12-19(18)30-3)22-25-10-15(23)11-26-22/h10-11,13-14,16-20H,4-9,12H2,1-3H3,(H2,24,29)/t16-,17-,18-,19-,20-/m1/s1
InChIKeyJSWRKGMZUZOKEL-LASHMREHSA-N
XLogP2.21
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 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
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
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
(1R,5S)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octane
CID 162702124
(2S)-2-cyclopropyl-3-[(1S,5R)-3-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-3-methoxypiperidin-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]propanamide
CID 162702130

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1C1C[C@H]2CC[C@H](C1)N2[C@@H](C(N)=O)C(C)C.
What is the InChIKey of (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?
The InChIKey is JSWRKGMZUZOKEL-LASHMREHSA-N. The full InChI is InChI=1S/C22H34FN5O2/c1-13(2)20(21(24)29)28-16-4-5-17(28)9-14(8-16)18-6-7-27(12-19(18)30-3)22-25-10-15(23)11-26-22/h10-11,13-14,16-20H,4-9,12H2,1-3H3,(H2,24,29)/t16-,17-,18-,19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.55 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162443729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).