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

C39H47FN4O2 — CID 516202

IUPAC(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCCn1nc(Cc2ccc(-c3ccccc3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C39H47FN4O2/c1-4-44-37(23-35(41-44)21-28-13-15-30(16-14-28)29-9-6-5-7-10-29)31-17-19-42(20-18-31)24-33-25-43(38(27(2)3)39(45)46)26-36(33)32-11-8-12-34(40)22-32/h5-16,22-23,27,31,33,36,38H,4,17-21,24-26H2,1-3H3,(H,45,46)/t33-,36+,38+/m0/s1
InChIKeyFQDAIOFBLYFMHL-DCLZWXHWSA-N
MW622.83 g/mol
LogP7.30
Rot. Bonds11

About (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)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-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 516202) has the molecular formula C39H47FN4O2 and a molecular weight of 622.83 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)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-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID516202
Molecular FormulaC39H47FN4O2
Molecular Weight622.83 g/mol
Exact Mass622.37
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCCn1nc(Cc2ccc(-c3ccccc3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C39H47FN4O2/c1-4-44-37(23-35(41-44)21-28-13-15-30(16-14-28)29-9-6-5-7-10-29)31-17-19-42(20-18-31)24-33-25-43(38(27(2)3)39(45)46)26-36(33)32-11-8-12-34(40)22-32/h5-16,22-23,27,31,33,36,38H,4,17-21,24-26H2,1-3H3,(H,45,46)/t33-,36+,38+/m0/s1
InChIKeyFQDAIOFBLYFMHL-DCLZWXHWSA-N
XLogP7.30
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.83
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)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-phenylphenyl)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-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (CID 516202) is (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)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-phenylphenyl)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-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is CCn1nc(Cc2ccc(-c3ccccc3)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-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is FQDAIOFBLYFMHL-DCLZWXHWSA-N. The full InChI is InChI=1S/C39H47FN4O2/c1-4-44-37(23-35(41-44)21-28-13-15-30(16-14-28)29-9-6-5-7-10-29)31-17-19-42(20-18-31)24-33-25-43(38(27(2)3)39(45)46)26-36(33)32-11-8-12-34(40)22-32/h5-16,22-23,27,31,33,36,38H,4,17-21,24-26H2,1-3H3,(H,45,46)/t33-,36+,38+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)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-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 622.83 g/mol, XLogP of 7.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 516202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).