(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid

C30H40ClFN4O2 — CID 59963319

About (2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid

(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid (PubChem CID 59963319) has the molecular formula C30H40ClFN4O2 and a molecular weight of 543.13 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid
• PubChem CID: 59963319
• Molecular Formula: C30H40ClFN4O2
• Molecular Weight: 543.13 g/mol
• Exact Mass: 542.28
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid
• SMILES: Cc1ncc(CCCC2CCN(C[C@H]3CN([C@H](CC4CC4)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)nc1Cl
• InChI: InChI=1S/C30H40ClFN4O2/c1-20-29(31)34-26(16-33-20)7-2-4-21-10-12-35(13-11-21)17-24-18-36(28(30(37)38)14-22-8-9-22)19-27(24)23-5-3-6-25(32)15-23/h3,5-6,15-16,21-22,24,27-28H,2,4,7-14,17-19H2,1H3,(H,37,38)/t24-,27+,28+/m0/s1
• InChIKey: NPOBBTSJAORTAB-HNPKZYAISA-N
• XLogP: 5.58
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.13
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid?

The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid (CID 59963319) is (2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid.

What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid?

The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid is Cc1ncc(CCCC2CCN(C[C@H]3CN([C@H](CC4CC4)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)nc1Cl.

What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid?

The InChIKey is NPOBBTSJAORTAB-HNPKZYAISA-N. The full InChI is InChI=1S/C30H40ClFN4O2/c1-20-29(31)34-26(16-33-20)7-2-4-21-10-12-35(13-11-21)17-24-18-36(28(30(37)38)14-22-8-9-22)19-27(24)23-5-3-6-25(32)15-23/h3,5-6,15-16,21-22,24,27-28H,2,4,7-14,17-19H2,1H3,(H,37,38)/t24-,27+,28+/m0/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid?

(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid has a molecular weight of 543.13 g/mol, XLogP of 5.58, 11 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-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 59963319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).