(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-methylbutanoic acid

C35H46F2N4O3 — CID 516201

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-methylbutanoic acid
SMILESCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1F
InChIInChI=1S/C35H46F2N4O3/c1-5-41-32(19-29(38-41)16-24-10-11-33(44-6-2)31(37)17-24)25-12-14-39(15-13-25)20-27-21-40(34(23(3)4)35(42)43)22-30(27)26-8-7-9-28(36)18-26/h7-11,17-19,23,25,27,30,34H,5-6,12-16,20-22H2,1-4H3,(H,42,43)/t27-,30+,34+/m0/s1
InChIKeyAZCPMEMQWSWETI-PEMZAYNASA-N
MW608.77 g/mol
LogP6.17
Rot. Bonds12

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-methylbutanoic 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-methylbutanoic acid (PubChem CID 516201) has the molecular formula C35H46F2N4O3 and a molecular weight of 608.77 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-methylbutanoic 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-methylbutanoic acid
PubChem CID516201
Molecular FormulaC35H46F2N4O3
Molecular Weight608.77 g/mol
Exact Mass608.35
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-methylbutanoic acid
SMILESCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1F
InChIInChI=1S/C35H46F2N4O3/c1-5-41-32(19-29(38-41)16-24-10-11-33(44-6-2)31(37)17-24)25-12-14-39(15-13-25)20-27-21-40(34(23(3)4)35(42)43)22-30(27)26-8-7-9-28(36)18-26/h7-11,17-19,23,25,27,30,34H,5-6,12-16,20-22H2,1-4H3,(H,42,43)/t27-,30+,34+/m0/s1
InChIKeyAZCPMEMQWSWETI-PEMZAYNASA-N
XLogP6.17
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 56.17
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-methylbutanoic 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-methylbutanoic acid (CID 516201) 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-methylbutanoic 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-methylbutanoic 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-methylbutanoic acid is CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)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-methylbutanoic acid?
The InChIKey is AZCPMEMQWSWETI-PEMZAYNASA-N. The full InChI is InChI=1S/C35H46F2N4O3/c1-5-41-32(19-29(38-41)16-24-10-11-33(44-6-2)31(37)17-24)25-12-14-39(15-13-25)20-27-21-40(34(23(3)4)35(42)43)22-30(27)26-8-7-9-28(36)18-26/h7-11,17-19,23,25,27,30,34H,5-6,12-16,20-22H2,1-4H3,(H,42,43)/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-methylbutanoic 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-methylbutanoic acid has a molecular weight of 608.77 g/mol, XLogP of 6.17, 12 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-methylbutanoic acid is sourced from PubChem (CID 516201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).