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

C36H49FN4O4 — CID 516284

IUPAC(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCCn1nc(Cc2ccc(OC)c(OC)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C36H49FN4O4/c1-7-41-31(20-29(38-41)17-24-11-12-32(44-5)33(18-24)45-6)25-13-15-39(16-14-25)21-27-22-40(34(35(42)43)36(2,3)4)23-30(27)26-9-8-10-28(37)19-26/h8-12,18-20,25,27,30,34H,7,13-17,21-23H2,1-6H3,(H,42,43)/t27-,30+,34-/m0/s1
InChIKeyRCAXDUZVJIMXJF-UFZHQWOOSA-N
MW620.81 g/mol
LogP6.04
Rot. Bonds11

About (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 516284) has the molecular formula C36H49FN4O4 and a molecular weight of 620.81 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
PubChem CID516284
Molecular FormulaC36H49FN4O4
Molecular Weight620.81 g/mol
Exact Mass620.37
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCCn1nc(Cc2ccc(OC)c(OC)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C36H49FN4O4/c1-7-41-31(20-29(38-41)17-24-11-12-32(44-5)33(18-24)45-6)25-13-15-39(16-14-25)21-27-22-40(34(35(42)43)36(2,3)4)23-30(27)26-9-8-10-28(37)19-26/h8-12,18-20,25,27,30,34H,7,13-17,21-23H2,1-6H3,(H,42,43)/t27-,30+,34-/m0/s1
InChIKeyRCAXDUZVJIMXJF-UFZHQWOOSA-N
XLogP6.04
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.81
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (CID 516284) is (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is CCn1nc(Cc2ccc(OC)c(OC)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is RCAXDUZVJIMXJF-UFZHQWOOSA-N. The full InChI is InChI=1S/C36H49FN4O4/c1-7-41-31(20-29(38-41)17-24-11-12-32(44-5)33(18-24)45-6)25-13-15-39(16-14-25)21-27-22-40(34(35(42)43)36(2,3)4)23-30(27)26-9-8-10-28(37)19-26/h8-12,18-20,25,27,30,34H,7,13-17,21-23H2,1-6H3,(H,42,43)/t27-,30+,34-/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 620.81 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 516284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).