5-[(3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxamide

C32H39FN8O2 — CID 145201258

About 5-[(3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxamide

5-[(3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxamide (PubChem CID 145201258) has the molecular formula C32H39FN8O2 and a molecular weight of 586.72 g/mol. Its IUPAC name is 5-[(3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxamide
• PubChem CID: 145201258
• Molecular Formula: C32H39FN8O2
• Molecular Weight: 586.72 g/mol
• Exact Mass: 586.32
• IUPAC Name: 5-[(3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxamide
• SMILES: CN1CCN(Cc2ccc(Nc3nc(N4CCC[C@@H](NC(=O)c5ccc(C6CC6)cc5F)C4)cnc3C(N)=O)cc2)CC1
• InChI: InChI=1S/C32H39FN8O2/c1-39-13-15-40(16-14-39)19-21-4-9-24(10-5-21)36-31-29(30(34)42)35-18-28(38-31)41-12-2-3-25(20-41)37-32(43)26-11-8-23(17-27(26)33)22-6-7-22/h4-5,8-11,17-18,22,25H,2-3,6-7,12-16,19-20H2,1H3,(H2,34,42)(H,36,38)(H,37,43)/t25-/m1/s1
• InChIKey: HKUOSQIQBLZJCX-RUZDIDTESA-N
• XLogP: 3.48
• TPSA: 119.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.72
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxamide?

The IUPAC name of 5-[(3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxamide (CID 145201258) is 5-[(3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[(3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxamide?

The canonical SMILES for 5-[(3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxamide is CN1CCN(Cc2ccc(Nc3nc(N4CCC[C@@H](NC(=O)c5ccc(C6CC6)cc5F)C4)cnc3C(N)=O)cc2)CC1.

What is the InChIKey of 5-[(3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxamide?

The InChIKey is HKUOSQIQBLZJCX-RUZDIDTESA-N. The full InChI is InChI=1S/C32H39FN8O2/c1-39-13-15-40(16-14-39)19-21-4-9-24(10-5-21)36-31-29(30(34)42)35-18-28(38-31)41-12-2-3-25(20-41)37-32(43)26-11-8-23(17-27(26)33)22-6-7-22/h4-5,8-11,17-18,22,25H,2-3,6-7,12-16,19-20H2,1H3,(H2,34,42)(H,36,38)(H,37,43)/t25-/m1/s1.

What are the key properties of 5-[(3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxamide?

5-[(3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxamide has a molecular weight of 586.72 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 145201258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).