methyl 5-[4-[1-[2-(2-amino-6-chloro-3-pyridinyl)acetyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-methylpyrazine-2-carboxylate

C32H39ClF2N8O3 — CID 143284012

About methyl 5-[4-[1-[2-(2-amino-6-chloro-3-pyridinyl)acetyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-methylpyrazine-2-carboxylate

methyl 5-[4-[1-[2-(2-amino-6-chloro-3-pyridinyl)acetyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-methylpyrazine-2-carboxylate (PubChem CID 143284012) has the molecular formula C32H39ClF2N8O3 and a molecular weight of 657.17 g/mol. Its IUPAC name is methyl 5-[4-[1-[2-(2-amino-6-chloro-3-pyridinyl)acetyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-methylpyrazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[4-[1-[2-(2-amino-6-chloro-3-pyridinyl)acetyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-methylpyrazine-2-carboxylate
• PubChem CID: 143284012
• Molecular Formula: C32H39ClF2N8O3
• Molecular Weight: 657.17 g/mol
• Exact Mass: 656.28
• IUPAC Name: methyl 5-[4-[1-[2-(2-amino-6-chloro-3-pyridinyl)acetyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-methylpyrazine-2-carboxylate
• SMILES: CCC1CN(c2nc(NCc3ccc(F)c(F)c3)c(C(=O)OC)nc2C)CCN1C1CCN(C(=O)Cc2ccc(Cl)nc2N)CC1
• InChI: InChI=1S/C32H39ClF2N8O3/c1-4-22-18-42(13-14-43(22)23-9-11-41(12-10-23)27(44)16-21-6-8-26(33)39-29(21)36)31-19(2)38-28(32(45)46-3)30(40-31)37-17-20-5-7-24(34)25(35)15-20/h5-8,15,22-23H,4,9-14,16-18H2,1-3H3,(H2,36,39)(H,37,40)
• InChIKey: CBFBZZSDGFSARB-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 129.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.17
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[1-[2-(2-amino-6-chloro-3-pyridinyl)acetyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-methylpyrazine-2-carboxylate?

The IUPAC name of methyl 5-[4-[1-[2-(2-amino-6-chloro-3-pyridinyl)acetyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-methylpyrazine-2-carboxylate (CID 143284012) is methyl 5-[4-[1-[2-(2-amino-6-chloro-3-pyridinyl)acetyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-methylpyrazine-2-carboxylate.

What is the SMILES notation for methyl 5-[4-[1-[2-(2-amino-6-chloro-3-pyridinyl)acetyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-methylpyrazine-2-carboxylate?

The canonical SMILES for methyl 5-[4-[1-[2-(2-amino-6-chloro-3-pyridinyl)acetyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-methylpyrazine-2-carboxylate is CCC1CN(c2nc(NCc3ccc(F)c(F)c3)c(C(=O)OC)nc2C)CCN1C1CCN(C(=O)Cc2ccc(Cl)nc2N)CC1.

What is the InChIKey of methyl 5-[4-[1-[2-(2-amino-6-chloro-3-pyridinyl)acetyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-methylpyrazine-2-carboxylate?

The InChIKey is CBFBZZSDGFSARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClF2N8O3/c1-4-22-18-42(13-14-43(22)23-9-11-41(12-10-23)27(44)16-21-6-8-26(33)39-29(21)36)31-19(2)38-28(32(45)46-3)30(40-31)37-17-20-5-7-24(34)25(35)15-20/h5-8,15,22-23H,4,9-14,16-18H2,1-3H3,(H2,36,39)(H,37,40).

What are the key properties of methyl 5-[4-[1-[2-(2-amino-6-chloro-3-pyridinyl)acetyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-methylpyrazine-2-carboxylate?

methyl 5-[4-[1-[2-(2-amino-6-chloro-3-pyridinyl)acetyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-methylpyrazine-2-carboxylate has a molecular weight of 657.17 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-[1-[2-(2-amino-6-chloro-3-pyridinyl)acetyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[(3,4-difluorophenyl)methylamino]-6-methylpyrazine-2-carboxylate is sourced from PubChem (CID 143284012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).