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

C37H51FN4O3 — CID 516195

IUPAC(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCCn1nc(Cc2ccc(OC(C)(C)C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C37H51FN4O3/c1-7-42-34(21-31(39-42)19-26-11-13-32(14-12-26)45-37(4,5)6)27-15-17-40(18-16-27)22-29-23-41(35(25(2)3)36(43)44)24-33(29)28-9-8-10-30(38)20-28/h8-14,20-21,25,27,29,33,35H,7,15-19,22-24H2,1-6H3,(H,43,44)/t29-,33+,35+/m0/s1
InChIKeyNUGQFYBHPBBTJL-HMQVCXRFSA-N
MW618.84 g/mol
LogP6.81
Rot. Bonds11

About (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 516195) has the molecular formula C37H51FN4O3 and a molecular weight of 618.84 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID516195
Molecular FormulaC37H51FN4O3
Molecular Weight618.84 g/mol
Exact Mass618.39
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCCn1nc(Cc2ccc(OC(C)(C)C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C37H51FN4O3/c1-7-42-34(21-31(39-42)19-26-11-13-32(14-12-26)45-37(4,5)6)27-15-17-40(18-16-27)22-29-23-41(35(25(2)3)36(43)44)24-33(29)28-9-8-10-30(38)20-28/h8-14,20-21,25,27,29,33,35H,7,15-19,22-24H2,1-6H3,(H,43,44)/t29-,33+,35+/m0/s1
InChIKeyNUGQFYBHPBBTJL-HMQVCXRFSA-N
XLogP6.81
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.84
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[(2-methylpropan-2-yl)oxy]phenyl]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-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (CID 516195) is (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[(2-methylpropan-2-yl)oxy]phenyl]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-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is CCn1nc(Cc2ccc(OC(C)(C)C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is NUGQFYBHPBBTJL-HMQVCXRFSA-N. The full InChI is InChI=1S/C37H51FN4O3/c1-7-42-34(21-31(39-42)19-26-11-13-32(14-12-26)45-37(4,5)6)27-15-17-40(18-16-27)22-29-23-41(35(25(2)3)36(43)44)24-33(29)28-9-8-10-30(38)20-28/h8-14,20-21,25,27,29,33,35H,7,15-19,22-24H2,1-6H3,(H,43,44)/t29-,33+,35+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 618.84 g/mol, XLogP of 6.81, 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-[1-ethyl-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 516195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).