2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid

C34H44F2N4O2 — CID 59076724

About 2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid

2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid (PubChem CID 59076724) has the molecular formula C34H44F2N4O2 and a molecular weight of 578.75 g/mol. Its IUPAC name is 2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid
• PubChem CID: 59076724
• Molecular Formula: C34H44F2N4O2
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.34
• IUPAC Name: 2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid
• SMILES: CCn1nc(Cc2ccc(F)c(F)c2)cc1C1CCN(C[C@H]2CC(NC(C(=O)O)C(C)C)C[C@@H]2c2ccccc2)CC1
• InChI: InChI=1S/C34H44F2N4O2/c1-4-40-32(20-28(38-40)16-23-10-11-30(35)31(36)17-23)25-12-14-39(15-13-25)21-26-18-27(37-33(22(2)3)34(41)42)19-29(26)24-8-6-5-7-9-24/h5-11,17,20,22,25-27,29,33,37H,4,12-16,18-19,21H2,1-3H3,(H,41,42)/t26-,27?,29-,33?/m1/s1
• InChIKey: MQGFKASVQMTZHQ-CCYNZRSNSA-N
• XLogP: 6.21
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid (CID 59076724) is 2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid is CCn1nc(Cc2ccc(F)c(F)c2)cc1C1CCN(C[C@H]2CC(NC(C(=O)O)C(C)C)C[C@@H]2c2ccccc2)CC1.

What is the InChIKey of 2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid?

The InChIKey is MQGFKASVQMTZHQ-CCYNZRSNSA-N. The full InChI is InChI=1S/C34H44F2N4O2/c1-4-40-32(20-28(38-40)16-23-10-11-30(35)31(36)17-23)25-12-14-39(15-13-25)21-26-18-27(37-33(22(2)3)34(41)42)19-29(26)24-8-6-5-7-9-24/h5-11,17,20,22,25-27,29,33,37H,4,12-16,18-19,21H2,1-3H3,(H,41,42)/t26-,27?,29-,33?/m1/s1.

What are the key properties of 2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid?

2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid has a molecular weight of 578.75 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 59076724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).