5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-3-[4-(4-cyclopropylimidazol-1-yl)-1-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-2H-pyridin-6-yl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]pyridine-2-carboxamide

C52H55N19O3S2 — CID 118165862

About 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-3-[4-(4-cyclopropylimidazol-1-yl)-1-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-2H-pyridin-6-yl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]pyridine-2-carboxamide

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-3-[4-(4-cyclopropylimidazol-1-yl)-1-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-2H-pyridin-6-yl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]pyridine-2-carboxamide (PubChem CID 118165862) has the molecular formula C52H55N19O3S2 and a molecular weight of 1058.28 g/mol. Its IUPAC name is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-3-[4-(4-cyclopropylimidazol-1-yl)-1-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-2H-pyridin-6-yl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-3-[4-(4-cyclopropylimidazol-1-yl)-1-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-2H-pyridin-6-yl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]pyridine-2-carboxamide
• PubChem CID: 118165862
• Molecular Formula: C52H55N19O3S2
• Molecular Weight: 1058.28 g/mol
• Exact Mass: 1057.42
• IUPAC Name: 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-3-[4-(4-cyclopropylimidazol-1-yl)-1-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-2H-pyridin-6-yl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]pyridine-2-carboxamide
• SMILES: O=C(Nc1csc(-c2nncn2C2CC2)n1)c1ncc(N2CCN3CCCC3C2)c(-n2cnc(C3CC3)c2)c1C1=CC(n2cnc(C3CC3)c2)=C(N2CCN3C(=O)OCC3C2)CN1c1csc(-c2nncn2C2CC2)n1
• InChI: InChI=1S/C52H55N19O3S2/c72-49(58-42-24-75-50(59-42)47-61-56-28-70(47)32-7-8-32)45-44(46(67-21-37(55-27-67)31-5-6-31)40(17-53-45)64-13-12-63-11-1-2-34(63)18-64)39-16-38(66-20-36(54-26-66)30-3-4-30)41(65-14-15-68-35(19-65)23-74-52(68)73)22-69(39)43-25-76-51(60-43)48-62-57-29-71(48)33-9-10-33/h16-17,20-21,24-35H,1-15,18-19,22-23H2,(H,58,72)
• InChIKey: LYYQVGARNZBLPM-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 207.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.28
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-3-[4-(4-cyclopropylimidazol-1-yl)-1-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-2H-pyridin-6-yl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]pyridine-2-carboxamide?

The IUPAC name of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-3-[4-(4-cyclopropylimidazol-1-yl)-1-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-2H-pyridin-6-yl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]pyridine-2-carboxamide (CID 118165862) is 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-3-[4-(4-cyclopropylimidazol-1-yl)-1-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-2H-pyridin-6-yl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]pyridine-2-carboxamide.

What is the SMILES notation for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-3-[4-(4-cyclopropylimidazol-1-yl)-1-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-2H-pyridin-6-yl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]pyridine-2-carboxamide?

The canonical SMILES for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-3-[4-(4-cyclopropylimidazol-1-yl)-1-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-2H-pyridin-6-yl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]pyridine-2-carboxamide is O=C(Nc1csc(-c2nncn2C2CC2)n1)c1ncc(N2CCN3CCCC3C2)c(-n2cnc(C3CC3)c2)c1C1=CC(n2cnc(C3CC3)c2)=C(N2CCN3C(=O)OCC3C2)CN1c1csc(-c2nncn2C2CC2)n1.

What is the InChIKey of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-3-[4-(4-cyclopropylimidazol-1-yl)-1-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-2H-pyridin-6-yl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]pyridine-2-carboxamide?

The InChIKey is LYYQVGARNZBLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55N19O3S2/c72-49(58-42-24-75-50(59-42)47-61-56-28-70(47)32-7-8-32)45-44(46(67-21-37(55-27-67)31-5-6-31)40(17-53-45)64-13-12-63-11-1-2-34(63)18-64)39-16-38(66-20-36(54-26-66)30-3-4-30)41(65-14-15-68-35(19-65)23-74-52(68)73)22-69(39)43-25-76-51(60-43)48-62-57-29-71(48)33-9-10-33/h16-17,20-21,24-35H,1-15,18-19,22-23H2,(H,58,72).

What are the key properties of 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-3-[4-(4-cyclopropylimidazol-1-yl)-1-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-2H-pyridin-6-yl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]pyridine-2-carboxamide?

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-3-[4-(4-cyclopropylimidazol-1-yl)-1-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-2H-pyridin-6-yl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]pyridine-2-carboxamide has a molecular weight of 1058.28 g/mol, XLogP of 6.72, 14 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-(4-cyclopropylimidazol-1-yl)-3-[4-(4-cyclopropylimidazol-1-yl)-1-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-2H-pyridin-6-yl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118165862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).