(2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

C36H48F2N4O3 — CID 516287

IUPAC(2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1F
InChIInChI=1S/C36H48F2N4O3/c1-6-42-32(20-29(39-42)17-24-11-12-33(45-7-2)31(38)18-24)25-13-15-40(16-14-25)21-27-22-41(34(35(43)44)36(3,4)5)23-30(27)26-9-8-10-28(37)19-26/h8-12,18-20,25,27,30,34H,6-7,13-17,21-23H2,1-5H3,(H,43,44)/t27-,30+,34-/m0/s1
InChIKeyINTDOQGZDPJUHG-UFZHQWOOSA-N
MW622.80 g/mol
LogP6.57
Rot. Bonds11

About (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

(2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 516287) has the molecular formula C36H48F2N4O3 and a molecular weight of 622.80 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
PubChem CID516287
Molecular FormulaC36H48F2N4O3
Molecular Weight622.80 g/mol
Exact Mass622.37
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1F
InChIInChI=1S/C36H48F2N4O3/c1-6-42-32(20-29(39-42)17-24-11-12-33(45-7-2)31(38)18-24)25-13-15-40(16-14-25)21-27-22-41(34(35(43)44)36(3,4)5)23-30(27)26-9-8-10-28(37)19-26/h8-12,18-20,25,27,30,34H,6-7,13-17,21-23H2,1-5H3,(H,43,44)/t27-,30+,34-/m0/s1
InChIKeyINTDOQGZDPJUHG-UFZHQWOOSA-N
XLogP6.57
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.80
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (CID 516287) is (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid 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(CC)n2)cc1F.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is INTDOQGZDPJUHG-UFZHQWOOSA-N. The full InChI is InChI=1S/C36H48F2N4O3/c1-6-42-32(20-29(39-42)17-24-11-12-33(45-7-2)31(38)18-24)25-13-15-40(16-14-25)21-27-22-41(34(35(43)44)36(3,4)5)23-30(27)26-9-8-10-28(37)19-26/h8-12,18-20,25,27,30,34H,6-7,13-17,21-23H2,1-5H3,(H,43,44)/t27-,30+,34-/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
(2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 622.80 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 516287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).