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

C39H53FN4O3 — CID 516308

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid (PubChem CID 516308) has the molecular formula C39H53FN4O3 and a molecular weight of 644.88 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
• PubChem CID: 516308
• Molecular Formula: C39H53FN4O3
• Molecular Weight: 644.88 g/mol
• Exact Mass: 644.41
• IUPAC Name: (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
• SMILES: CCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C5CCCCC5)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
• InChI: InChI=1S/C39H53FN4O3/c1-3-21-47-35-15-13-28(14-16-35)22-34-24-37(44(4-2)41-34)29-17-19-42(20-18-29)25-32-26-43(27-36(32)31-11-8-12-33(40)23-31)38(39(45)46)30-9-6-5-7-10-30/h8,11-16,23-24,29-30,32,36,38H,3-7,9-10,17-22,25-27H2,1-2H3,(H,45,46)/t32-,36+,38+/m0/s1
• InChIKey: VWYAKQIBNSPPEC-GFJCEQABSA-N
• XLogP: 7.35
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.88
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid (CID 516308) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid is CCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C5CCCCC5)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1.

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

The InChIKey is VWYAKQIBNSPPEC-GFJCEQABSA-N. The full InChI is InChI=1S/C39H53FN4O3/c1-3-21-47-35-15-13-28(14-16-35)22-34-24-37(44(4-2)41-34)29-17-19-42(20-18-29)25-32-26-43(27-36(32)31-11-8-12-33(40)23-31)38(39(45)46)30-9-6-5-7-10-30/h8,11-16,23-24,29-30,32,36,38H,3-7,9-10,17-22,25-27H2,1-2H3,(H,45,46)/t32-,36+,38+/m0/s1.

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 644.88 g/mol, XLogP of 7.35, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 516308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).