(2R,3R)-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-methylpentanoic acid

C36H48F2N4O3 — CID 516255

IUPAC(2R,3R)-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-methylpentanoic acid
SMILESCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1F
InChIInChI=1S/C36H48F2N4O3/c1-5-24(4)35(36(43)44)41-22-28(31(23-41)27-9-8-10-29(37)19-27)21-40-15-13-26(14-16-40)33-20-30(39-42(33)6-2)17-25-11-12-34(45-7-3)32(38)18-25/h8-12,18-20,24,26,28,31,35H,5-7,13-17,21-23H2,1-4H3,(H,43,44)/t24-,28+,31-,35-/m1/s1
InChIKeyHBHXAVXLZKWCKM-PBFQYQTBSA-N
MW622.80 g/mol
LogP6.57
Rot. Bonds13

About (2R,3R)-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-methylpentanoic acid

(2R,3R)-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-methylpentanoic acid (PubChem CID 516255) has the molecular formula C36H48F2N4O3 and a molecular weight of 622.80 g/mol. Its IUPAC name is (2R,3R)-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-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3R)-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-methylpentanoic acid
PubChem CID516255
Molecular FormulaC36H48F2N4O3
Molecular Weight622.80 g/mol
Exact Mass622.37
IUPAC Name(2R,3R)-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-methylpentanoic acid
SMILESCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1F
InChIInChI=1S/C36H48F2N4O3/c1-5-24(4)35(36(43)44)41-22-28(31(23-41)27-9-8-10-29(37)19-27)21-40-15-13-26(14-16-40)33-20-30(39-42(33)6-2)17-25-11-12-34(45-7-3)32(38)18-25/h8-12,18-20,24,26,28,31,35H,5-7,13-17,21-23H2,1-4H3,(H,43,44)/t24-,28+,31-,35-/m1/s1
InChIKeyHBHXAVXLZKWCKM-PBFQYQTBSA-N
XLogP6.57
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

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

Analyze (2R,3R)-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-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-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-methylpentanoic acid?
The IUPAC name of (2R,3R)-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-methylpentanoic acid (CID 516255) is (2R,3R)-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-methylpentanoic acid.
What is the SMILES notation for (2R,3R)-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-methylpentanoic acid?
The canonical SMILES for (2R,3R)-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-methylpentanoic acid is CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1F.
What is the InChIKey of (2R,3R)-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-methylpentanoic acid?
The InChIKey is HBHXAVXLZKWCKM-PBFQYQTBSA-N. The full InChI is InChI=1S/C36H48F2N4O3/c1-5-24(4)35(36(43)44)41-22-28(31(23-41)27-9-8-10-29(37)19-27)21-40-15-13-26(14-16-40)33-20-30(39-42(33)6-2)17-25-11-12-34(45-7-3)32(38)18-25/h8-12,18-20,24,26,28,31,35H,5-7,13-17,21-23H2,1-4H3,(H,43,44)/t24-,28+,31-,35-/m1/s1.
What are the key properties of (2R,3R)-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-methylpentanoic acid?
(2R,3R)-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-methylpentanoic acid has a molecular weight of 622.80 g/mol, XLogP of 6.57, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-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-methylpentanoic acid is sourced from PubChem (CID 516255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).