azanium (2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate

C34H48FN5O3 — CID 139934669

About azanium (2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate

azanium (2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate (PubChem CID 139934669) has the molecular formula C34H48FN5O3 and a molecular weight of 593.79 g/mol. Its IUPAC name is azanium (2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: azanium (2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate
• PubChem CID: 139934669
• Molecular Formula: C34H48FN5O3
• Molecular Weight: 593.79 g/mol
• Exact Mass: 593.37
• IUPAC Name: azanium (2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate
• SMILES: CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)[O-])C(C)(C)C)C[C@@H]4c4cccc(F)c4)CC3)n[nH]2)cc1.[NH4+]
• InChI: InChI=1S/C34H45FN4O3.H3N/c1-5-42-29-11-9-23(10-12-29)17-28-19-31(37-36-28)24-13-15-38(16-14-24)20-26-21-39(32(33(40)41)34(2,3)4)22-30(26)25-7-6-8-27(35)18-25;/h6-12,18-19,24,26,30,32H,5,13-17,20-22H2,1-4H3,(H,36,37)(H,40,41);1H3/t26-,30+,32-;/m0./s1
• InChIKey: MAYXDHYEUMNSCL-ONXRBBGMSA-N
• XLogP: 4.97
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.79
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of azanium (2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate?

The IUPAC name of azanium (2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate (CID 139934669) is azanium (2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate.

What is the SMILES notation for azanium (2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate?

The canonical SMILES for azanium (2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate is CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)[O-])C(C)(C)C)C[C@@H]4c4cccc(F)c4)CC3)n[nH]2)cc1.[NH4+].

What is the InChIKey of azanium (2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate?

The InChIKey is MAYXDHYEUMNSCL-ONXRBBGMSA-N. The full InChI is InChI=1S/C34H45FN4O3.H3N/c1-5-42-29-11-9-23(10-12-29)17-28-19-31(37-36-28)24-13-15-38(16-14-24)20-26-21-39(32(33(40)41)34(2,3)4)22-30(26)25-7-6-8-27(35)18-25;/h6-12,18-19,24,26,30,32H,5,13-17,20-22H2,1-4H3,(H,36,37)(H,40,41);1H3/t26-,30+,32-;/m0./s1.

What are the key properties of azanium (2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate?

azanium (2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate has a molecular weight of 593.79 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for azanium (2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)methyl]-1H-pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate is sourced from PubChem (CID 139934669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).