(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

C36H49FN4O3 — CID 516191

IUPAC(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIInChI=1S/C36H49FN4O3/c1-5-18-44-32-12-10-26(11-13-32)19-31-21-34(41(6-2)38-31)27-14-16-39(17-15-27)22-29-23-40(35(25(3)4)36(42)43)24-33(29)28-8-7-9-30(37)20-28/h7-13,20-21,25,27,29,33,35H,5-6,14-19,22-24H2,1-4H3,(H,42,43)/t29-,33+,35+/m0/s1
InChIKeyYYKXMAVSPFGIFC-HMQVCXRFSA-N
MW604.81 g/mol
LogP6.43
Rot. Bonds13

About (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 516191) has the molecular formula C36H49FN4O3 and a molecular weight of 604.81 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-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-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID516191
Molecular FormulaC36H49FN4O3
Molecular Weight604.81 g/mol
Exact Mass604.38
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIInChI=1S/C36H49FN4O3/c1-5-18-44-32-12-10-26(11-13-32)19-31-21-34(41(6-2)38-31)27-14-16-39(17-15-27)22-29-23-40(35(25(3)4)36(42)43)24-33(29)28-8-7-9-30(37)20-28/h7-13,20-21,25,27,29,33,35H,5-6,14-19,22-24H2,1-4H3,(H,42,43)/t29-,33+,35+/m0/s1
InChIKeyYYKXMAVSPFGIFC-HMQVCXRFSA-N
XLogP6.43
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.81
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-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-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (CID 516191) is (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-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-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-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-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is CCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is YYKXMAVSPFGIFC-HMQVCXRFSA-N. The full InChI is InChI=1S/C36H49FN4O3/c1-5-18-44-32-12-10-26(11-13-32)19-31-21-34(41(6-2)38-31)27-14-16-39(17-15-27)22-29-23-40(35(25(3)4)36(42)43)24-33(29)28-8-7-9-30(37)20-28/h7-13,20-21,25,27,29,33,35H,5-6,14-19,22-24H2,1-4H3,(H,42,43)/t29-,33+,35+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 604.81 g/mol, XLogP of 6.43, 13 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-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 516191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).