(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

C23H36FN5O2 — CID 162702112

IUPAC(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
SMILESCO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1C1C[C@H]2CC[C@@H](C1)N2C[C@@H](C(N)=O)C(C)C
InChIInChI=1S/C23H36FN5O2/c1-14(2)20(22(25)30)12-29-17-4-5-18(29)9-15(8-17)19-6-7-28(13-21(19)31-3)23-26-10-16(24)11-27-23/h10-11,14-15,17-21H,4-9,12-13H2,1-3H3,(H2,25,30)/t15?,17-,18+,19-,20-,21-/m1/s1
InChIKeyLHZGUNRHVDSUGP-ZCNKBOEUSA-N
MW433.57 g/mol
LogP2.46
Rot. Bonds7

About (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

(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 (PubChem CID 162702112) has the molecular formula C23H36FN5O2 and a molecular weight of 433.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162702112
Molecular FormulaC23H36FN5O2
Molecular Weight433.57 g/mol
Exact Mass433.29
IUPAC Name(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
SMILESCO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1C1C[C@H]2CC[C@@H](C1)N2C[C@@H](C(N)=O)C(C)C
InChIInChI=1S/C23H36FN5O2/c1-14(2)20(22(25)30)12-29-17-4-5-18(29)9-15(8-17)19-6-7-28(13-21(19)31-3)23-26-10-16(24)11-27-23/h10-11,14-15,17-21H,4-9,12-13H2,1-3H3,(H2,25,30)/t15?,17-,18+,19-,20-,21-/m1/s1
InChIKeyLHZGUNRHVDSUGP-ZCNKBOEUSA-N
XLogP2.46
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

Ledasorexton
CID 162702128
US11479552, Example 2
CID 162702113
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
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-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
(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
2-[(3S,4R)-4-[(2S,4R,6R)-2-ethyl-6-methylpiperidin-4-yl]-3-methoxypiperidin-1-yl]-5-fluoropyrimidine
CID 164141409

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1CN(c2ncc(F)cn2)CC[C@@H]1C1C[C@H]2CC[C@@H](C1)N2C[C@@H](C(N)=O)C(C)C.
What is the InChIKey of (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?
The InChIKey is LHZGUNRHVDSUGP-ZCNKBOEUSA-N. The full InChI is InChI=1S/C23H36FN5O2/c1-14(2)20(22(25)30)12-29-17-4-5-18(29)9-15(8-17)19-6-7-28(13-21(19)31-3)23-26-10-16(24)11-27-23/h10-11,14-15,17-21H,4-9,12-13H2,1-3H3,(H2,25,30)/t15?,17-,18+,19-,20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.57 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162702112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).