5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide

C31H37FN8O2 — CID 145200985

About 5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide

5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide (PubChem CID 145200985) has the molecular formula C31H37FN8O2 and a molecular weight of 572.69 g/mol. Its IUPAC name is 5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
• PubChem CID: 145200985
• Molecular Formula: C31H37FN8O2
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.30
• IUPAC Name: 5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
• SMILES: CN1CCN(c2ccc(Nc3nc(N4CCC[C@@H](NC(=O)c5ccc(C6CC6)cc5)C4)cnc3C(N)=O)c(F)c2)CC1
• InChI: InChI=1S/C31H37FN8O2/c1-38-13-15-39(16-14-38)24-10-11-26(25(32)17-24)36-30-28(29(33)41)34-18-27(37-30)40-12-2-3-23(19-40)35-31(42)22-8-6-21(7-9-22)20-4-5-20/h6-11,17-18,20,23H,2-5,12-16,19H2,1H3,(H2,33,41)(H,35,42)(H,36,37)/t23-/m1/s1
• InChIKey: AUEFDWLSNKJPKU-HSZRJFAPSA-N
• XLogP: 3.49
• TPSA: 119.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide (CID 145200985) is 5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide.

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

The canonical SMILES for 5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide is CN1CCN(c2ccc(Nc3nc(N4CCC[C@@H](NC(=O)c5ccc(C6CC6)cc5)C4)cnc3C(N)=O)c(F)c2)CC1.

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

The InChIKey is AUEFDWLSNKJPKU-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H37FN8O2/c1-38-13-15-39(16-14-38)24-10-11-26(25(32)17-24)36-30-28(29(33)41)34-18-27(37-30)40-12-2-3-23(19-40)35-31(42)22-8-6-21(7-9-22)20-4-5-20/h6-11,17-18,20,23H,2-5,12-16,19H2,1H3,(H2,33,41)(H,35,42)(H,36,37)/t23-/m1/s1.

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

5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide has a molecular weight of 572.69 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 145200985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).