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

C37H51FN4O2 — CID 516291

IUPAC(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCCn1nc(Cc2ccc(C(C)C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C37H51FN4O2/c1-7-42-34(21-32(39-42)19-26-11-13-27(14-12-26)25(2)3)28-15-17-40(18-16-28)22-30-23-41(35(36(43)44)37(4,5)6)24-33(30)29-9-8-10-31(38)20-29/h8-14,20-21,25,28,30,33,35H,7,15-19,22-24H2,1-6H3,(H,43,44)/t30-,33+,35-/m0/s1
InChIKeyALNIPKRVLOOYCX-LYEZUSGXSA-N
MW602.84 g/mol
LogP7.15
Rot. Bonds10

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

(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 516291) has the molecular formula C37H51FN4O2 and a molecular weight of 602.84 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
PubChem CID516291
Molecular FormulaC37H51FN4O2
Molecular Weight602.84 g/mol
Exact Mass602.40
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCCn1nc(Cc2ccc(C(C)C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C37H51FN4O2/c1-7-42-34(21-32(39-42)19-26-11-13-27(14-12-26)25(2)3)28-15-17-40(18-16-28)22-30-23-41(35(36(43)44)37(4,5)6)24-33(30)29-9-8-10-31(38)20-29/h8-14,20-21,25,28,30,33,35H,7,15-19,22-24H2,1-6H3,(H,43,44)/t30-,33+,35-/m0/s1
InChIKeyALNIPKRVLOOYCX-LYEZUSGXSA-N
XLogP7.15
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.84
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (CID 516291) is (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is CCn1nc(Cc2ccc(C(C)C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(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-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is ALNIPKRVLOOYCX-LYEZUSGXSA-N. The full InChI is InChI=1S/C37H51FN4O2/c1-7-42-34(21-32(39-42)19-26-11-13-27(14-12-26)25(2)3)28-15-17-40(18-16-28)22-30-23-41(35(36(43)44)37(4,5)6)24-33(30)29-9-8-10-31(38)20-29/h8-14,20-21,25,28,30,33,35H,7,15-19,22-24H2,1-6H3,(H,43,44)/t30-,33+,35-/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 602.84 g/mol, XLogP of 7.15, 10 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-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 516291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).