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

C35H47FN4O3 — CID 516211

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

(2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 516211) has the molecular formula C35H47FN4O3 and a molecular weight of 590.78 g/mol. Its IUPAC name is (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-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-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
• PubChem CID: 516211
• Molecular Formula: C35H47FN4O3
• Molecular Weight: 590.78 g/mol
• Exact Mass: 590.36
• IUPAC Name: (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4cccc(OC)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C35H47FN4O3/c1-5-24(3)34(35(41)42)39-22-28(32(23-39)27-10-8-11-29(36)19-27)21-38-15-13-26(14-16-38)33-20-30(37-40(33)6-2)17-25-9-7-12-31(18-25)43-4/h7-12,18-20,24,26,28,32,34H,5-6,13-17,21-23H2,1-4H3,(H,41,42)/t24-,28-,32+,34+/m0/s1
• InChIKey: JPIGMEITTGHWBF-FZKFUBHISA-N
• XLogP: 6.04
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.78
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-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-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 516211) is (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-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-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-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-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-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(OC)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1.

What is the InChIKey of (2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?

The InChIKey is JPIGMEITTGHWBF-FZKFUBHISA-N. The full InChI is InChI=1S/C35H47FN4O3/c1-5-24(3)34(35(41)42)39-22-28(32(23-39)27-10-8-11-29(36)19-27)21-38-15-13-26(14-16-38)33-20-30(37-40(33)6-2)17-25-9-7-12-31(18-25)43-4/h7-12,18-20,24,26,28,32,34H,5-6,13-17,21-23H2,1-4H3,(H,41,42)/t24-,28-,32+,34+/m0/s1.

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

(2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 590.78 g/mol, XLogP of 6.04, 12 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-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 516211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).