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

C36H46FN5O3 — CID 516286

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

(2R)-2-[(3S,4S)-3-[[4-[3-[(3-cyano-4-methoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 516286) has the molecular formula C36H46FN5O3 and a molecular weight of 615.79 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-[(3-cyano-4-methoxyphenyl)methyl]-1-ethylpyrazol-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-[3-[(3-cyano-4-methoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
• PubChem CID: 516286
• Molecular Formula: C36H46FN5O3
• Molecular Weight: 615.79 g/mol
• Exact Mass: 615.36
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-[3-[(3-cyano-4-methoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
• SMILES: CCn1nc(Cc2ccc(OC)c(C#N)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
• InChI: InChI=1S/C36H46FN5O3/c1-6-42-32(19-30(39-42)17-24-10-11-33(45-5)27(16-24)20-38)25-12-14-40(15-13-25)21-28-22-41(34(35(43)44)36(2,3)4)23-31(28)26-8-7-9-29(37)18-26/h7-11,16,18-19,25,28,31,34H,6,12-15,17,21-23H2,1-5H3,(H,43,44)/t28-,31+,34-/m0/s1
• InChIKey: VWCSGFVUTGZUSN-HWCFGDHISA-N
• XLogP: 5.91
• TPSA: 94.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.79
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-[(3-cyano-4-methoxyphenyl)methyl]-1-ethylpyrazol-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-[3-[(3-cyano-4-methoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (CID 516286) is (2R)-2-[(3S,4S)-3-[[4-[3-[(3-cyano-4-methoxyphenyl)methyl]-1-ethylpyrazol-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-[3-[(3-cyano-4-methoxyphenyl)methyl]-1-ethylpyrazol-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-[3-[(3-cyano-4-methoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is CCn1nc(Cc2ccc(OC)c(C#N)c2)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-[3-[(3-cyano-4-methoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?

The InChIKey is VWCSGFVUTGZUSN-HWCFGDHISA-N. The full InChI is InChI=1S/C36H46FN5O3/c1-6-42-32(19-30(39-42)17-24-10-11-33(45-5)27(16-24)20-38)25-12-14-40(15-13-25)21-28-22-41(34(35(43)44)36(2,3)4)23-31(28)26-8-7-9-29(37)18-26/h7-11,16,18-19,25,28,31,34H,6,12-15,17,21-23H2,1-5H3,(H,43,44)/t28-,31+,34-/m0/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-[(3-cyano-4-methoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?

(2R)-2-[(3S,4S)-3-[[4-[3-[(3-cyano-4-methoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 615.79 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,4S)-3-[[4-[3-[(3-cyano-4-methoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 516286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).