methyl 1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]pyrazin-2-yl]methyl]piperidine-4-carboxylate

C29H36ClFN6O4 — CID 175405656

About methyl 1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]pyrazin-2-yl]methyl]piperidine-4-carboxylate

methyl 1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]pyrazin-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 175405656) has the molecular formula C29H36ClFN6O4 and a molecular weight of 587.10 g/mol. Its IUPAC name is methyl 1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]pyrazin-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]pyrazin-2-yl]methyl]piperidine-4-carboxylate
• PubChem CID: 175405656
• Molecular Formula: C29H36ClFN6O4
• Molecular Weight: 587.10 g/mol
• Exact Mass: 586.25
• IUPAC Name: methyl 1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]pyrazin-2-yl]methyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1(Cc2cncc(Nc3cc(C)n(C(=O)OC(C)(C)C)n3)n2)CCN(Cc2cccc(Cl)c2F)C(C)C1
• InChI: InChI=1S/C29H36ClFN6O4/c1-18-12-23(35-37(18)27(39)41-28(3,4)5)34-24-16-32-15-21(33-24)14-29(26(38)40-6)10-11-36(19(2)13-29)17-20-8-7-9-22(30)25(20)31/h7-9,12,15-16,19H,10-11,13-14,17H2,1-6H3,(H,33,34,35)
• InChIKey: QCYJMKVWSHQUKS-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.10
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]pyrazin-2-yl]methyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]pyrazin-2-yl]methyl]piperidine-4-carboxylate (CID 175405656) is methyl 1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]pyrazin-2-yl]methyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]pyrazin-2-yl]methyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]pyrazin-2-yl]methyl]piperidine-4-carboxylate is COC(=O)C1(Cc2cncc(Nc3cc(C)n(C(=O)OC(C)(C)C)n3)n2)CCN(Cc2cccc(Cl)c2F)C(C)C1.

What is the InChIKey of methyl 1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]pyrazin-2-yl]methyl]piperidine-4-carboxylate?

The InChIKey is QCYJMKVWSHQUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClFN6O4/c1-18-12-23(35-37(18)27(39)41-28(3,4)5)34-24-16-32-15-21(33-24)14-29(26(38)40-6)10-11-36(19(2)13-29)17-20-8-7-9-22(30)25(20)31/h7-9,12,15-16,19H,10-11,13-14,17H2,1-6H3,(H,33,34,35).

What are the key properties of methyl 1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]pyrazin-2-yl]methyl]piperidine-4-carboxylate?

methyl 1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]pyrazin-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 587.10 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]pyrazin-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 175405656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).