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

C29H34FN7O2 — CID 118114857

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

5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide (PubChem CID 118114857) has the molecular formula C29H34FN7O2 and a molecular weight of 531.64 g/mol. Its IUPAC name is 5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
• PubChem CID: 118114857
• Molecular Formula: C29H34FN7O2
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.28
• IUPAC Name: 5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
• SMILES: CN1CCC(c2ccc(Nc3nc(N4CCC[C@@H](NC(=O)c5ccc(F)cc5)C4)cnc3C(N)=O)cc2)CC1
• InChI: InChI=1S/C29H34FN7O2/c1-36-15-12-20(13-16-36)19-6-10-23(11-7-19)33-28-26(27(31)38)32-17-25(35-28)37-14-2-3-24(18-37)34-29(39)21-4-8-22(30)9-5-21/h4-11,17,20,24H,2-3,12-16,18H2,1H3,(H2,31,38)(H,33,35)(H,34,39)/t24-/m1/s1
• InChIKey: KJNOYLPRXXIEBI-XMMPIXPASA-N
• XLogP: 3.67
• TPSA: 116.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide (CID 118114857) is 5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide.

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

The canonical SMILES for 5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide is CN1CCC(c2ccc(Nc3nc(N4CCC[C@@H](NC(=O)c5ccc(F)cc5)C4)cnc3C(N)=O)cc2)CC1.

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

The InChIKey is KJNOYLPRXXIEBI-XMMPIXPASA-N. The full InChI is InChI=1S/C29H34FN7O2/c1-36-15-12-20(13-16-36)19-6-10-23(11-7-19)33-28-26(27(31)38)32-17-25(35-28)37-14-2-3-24(18-37)34-29(39)21-4-8-22(30)9-5-21/h4-11,17,20,24H,2-3,12-16,18H2,1H3,(H2,31,38)(H,33,35)(H,34,39)/t24-/m1/s1.

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

5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide has a molecular weight of 531.64 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 118114857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).