(2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)-2-pyridinyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

C38H40ClFN6O4 — CID 175186386

About (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)-2-pyridinyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)-2-pyridinyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 175186386) has the molecular formula C38H40ClFN6O4 and a molecular weight of 699.23 g/mol. Its IUPAC name is (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)-2-pyridinyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)-2-pyridinyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 175186386
• Molecular Formula: C38H40ClFN6O4
• Molecular Weight: 699.23 g/mol
• Exact Mass: 698.28
• IUPAC Name: (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)-2-pyridinyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
• SMILES: COCc1cc(NC2(c3nc4cc(CN5CCCC[C@H]5C(=O)O)cc(C#N)c4o3)C=CC=C(c3ccccc3Cl)C2C)ncc1CNCCF
• InChI: InChI=1S/C38H40ClFN6O4/c1-24-29(30-8-3-4-10-31(30)39)9-7-12-38(24,45-34-18-27(23-49-2)28(21-43-34)20-42-14-13-40)37-44-32-17-25(16-26(19-41)35(32)50-37)22-46-15-6-5-11-33(46)36(47)48/h3-4,7-10,12,16-18,21,24,33,42H,5-6,11,13-15,20,22-23H2,1-2H3,(H,43,45)(H,47,48)/t24?,33-,38?/m0/s1
• InChIKey: BLUDNEZFYZTEKD-FJNOGLTHSA-N
• XLogP: 6.99
• TPSA: 136.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.23
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)-2-pyridinyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)-2-pyridinyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (CID 175186386) is (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)-2-pyridinyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)-2-pyridinyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)-2-pyridinyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is COCc1cc(NC2(c3nc4cc(CN5CCCC[C@H]5C(=O)O)cc(C#N)c4o3)C=CC=C(c3ccccc3Cl)C2C)ncc1CNCCF.

What is the InChIKey of (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)-2-pyridinyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?

The InChIKey is BLUDNEZFYZTEKD-FJNOGLTHSA-N. The full InChI is InChI=1S/C38H40ClFN6O4/c1-24-29(30-8-3-4-10-31(30)39)9-7-12-38(24,45-34-18-27(23-49-2)28(21-43-34)20-42-14-13-40)37-44-32-17-25(16-26(19-41)35(32)50-37)22-46-15-6-5-11-33(46)36(47)48/h3-4,7-10,12,16-18,21,24,33,42H,5-6,11,13-15,20,22-23H2,1-2H3,(H,43,45)(H,47,48)/t24?,33-,38?/m0/s1.

What are the key properties of (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)-2-pyridinyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)-2-pyridinyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 699.23 g/mol, XLogP of 6.99, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[5-(2-chlorophenyl)-1-[[5-[(2-fluoroethylamino)methyl]-4-(methoxymethyl)-2-pyridinyl]amino]-6-methylcyclohexa-2,4-dien-1-yl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175186386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).