(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

C35H44FN5O2 — CID 516208

IUPAC(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4cccc(C#N)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C35H44FN5O2/c1-4-24(3)34(35(42)43)40-22-29(32(23-40)28-10-7-11-30(36)18-28)21-39-14-12-27(13-15-39)33-19-31(38-41(33)5-2)17-25-8-6-9-26(16-25)20-37/h6-11,16,18-19,24,27,29,32,34H,4-5,12-15,17,21-23H2,1-3H3,(H,42,43)/t24-,29-,32+,34+/m0/s1
InChIKeyFXLAPFPCYPOHJC-YFWLMSIWSA-N
MW585.77 g/mol
LogP5.90
Rot. Bonds11

About (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 516208) has the molecular formula C35H44FN5O2 and a molecular weight of 585.77 g/mol. Its IUPAC name is (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
PubChem CID516208
Molecular FormulaC35H44FN5O2
Molecular Weight585.77 g/mol
Exact Mass585.35
IUPAC Name(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4cccc(C#N)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C35H44FN5O2/c1-4-24(3)34(35(42)43)40-22-29(32(23-40)28-10-7-11-30(36)18-28)21-39-14-12-27(13-15-39)33-19-31(38-41(33)5-2)17-25-8-6-9-26(16-25)20-37/h6-11,16,18-19,24,27,29,32,34H,4-5,12-15,17,21-23H2,1-3H3,(H,42,43)/t24-,29-,32+,34+/m0/s1
InChIKeyFXLAPFPCYPOHJC-YFWLMSIWSA-N
XLogP5.90
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The IUPAC name of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 516208) is (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3-cyanophenyl)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,3S)-2-[(3S,4S)-3-[[4-[3-[(3-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4cccc(C#N)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The InChIKey is FXLAPFPCYPOHJC-YFWLMSIWSA-N. The full InChI is InChI=1S/C35H44FN5O2/c1-4-24(3)34(35(42)43)40-22-29(32(23-40)28-10-7-11-30(36)18-28)21-39-14-12-27(13-15-39)33-19-31(38-41(33)5-2)17-25-8-6-9-26(16-25)20-37/h6-11,16,18-19,24,27,29,32,34H,4-5,12-15,17,21-23H2,1-3H3,(H,42,43)/t24-,29-,32+,34+/m0/s1.
What are the key properties of (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 585.77 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(3S,4S)-3-[[4-[3-[(3-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 516208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).