5-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[(3-phenyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide

C29H28FN7O2S — CID 135362148

About 5-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[(3-phenyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide

5-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[(3-phenyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide (PubChem CID 135362148) has the molecular formula C29H28FN7O2S and a molecular weight of 557.66 g/mol. Its IUPAC name is 5-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[(3-phenyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[(3-phenyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
• PubChem CID: 135362148
• Molecular Formula: C29H28FN7O2S
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.20
• IUPAC Name: 5-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[(3-phenyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
• SMILES: NC(=O)c1ncc(N2CCCC(NC(=O)c3ccc(C4CC4)cc3F)C2)nc1Nc1cc(-c2ccccc2)ns1
• InChI: InChI=1S/C29H28FN7O2S/c30-22-13-19(17-8-9-17)10-11-21(22)29(39)33-20-7-4-12-37(16-20)24-15-32-26(27(31)38)28(34-24)35-25-14-23(36-40-25)18-5-2-1-3-6-18/h1-3,5-6,10-11,13-15,17,20H,4,7-9,12,16H2,(H2,31,38)(H,33,39)(H,34,35)
• InChIKey: PWIWSILTOIZHCS-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[(3-phenyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?

The IUPAC name of 5-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[(3-phenyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide (CID 135362148) is 5-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[(3-phenyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[(3-phenyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?

The canonical SMILES for 5-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[(3-phenyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide is NC(=O)c1ncc(N2CCCC(NC(=O)c3ccc(C4CC4)cc3F)C2)nc1Nc1cc(-c2ccccc2)ns1.

What is the InChIKey of 5-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[(3-phenyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?

The InChIKey is PWIWSILTOIZHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O2S/c30-22-13-19(17-8-9-17)10-11-21(22)29(39)33-20-7-4-12-37(16-20)24-15-32-26(27(31)38)28(34-24)35-25-14-23(36-40-25)18-5-2-1-3-6-18/h1-3,5-6,10-11,13-15,17,20H,4,7-9,12,16H2,(H2,31,38)(H,33,39)(H,34,35).

What are the key properties of 5-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[(3-phenyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?

5-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[(3-phenyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]piperidin-1-yl]-3-[(3-phenyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 135362148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).