2-[3-[(3aR,7aR)-2-oxo-1-[(3S)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-chloro-5-cyanoanilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

C25H25ClN10O3 — CID 118253345

About 2-[3-[(3aR,7aR)-2-oxo-1-[(3S)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-chloro-5-cyanoanilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

2-[3-[(3aR,7aR)-2-oxo-1-[(3S)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-chloro-5-cyanoanilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (PubChem CID 118253345) has the molecular formula C25H25ClN10O3 and a molecular weight of 549.00 g/mol. Its IUPAC name is 2-[3-[(3aR,7aR)-2-oxo-1-[(3S)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-chloro-5-cyanoanilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[(3aR,7aR)-2-oxo-1-[(3S)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-chloro-5-cyanoanilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• PubChem CID: 118253345
• Molecular Formula: C25H25ClN10O3
• Molecular Weight: 549.00 g/mol
• Exact Mass: 548.18
• IUPAC Name: 2-[3-[(3aR,7aR)-2-oxo-1-[(3S)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-chloro-5-cyanoanilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• SMILES: CCNc1nc(Nc2cc(C#N)cc(N3CC[C@@H]4[C@@H](C3)OC(=O)N4[C@H]3CCOC3)c2Cl)nn2c(C#N)cnc12
• InChI: InChI=1S/C25H25ClN10O3/c1-2-29-22-23-30-11-16(10-28)36(23)33-24(32-22)31-17-7-14(9-27)8-19(21(17)26)34-5-3-18-20(12-34)39-25(37)35(18)15-4-6-38-13-15/h7-8,11,15,18,20H,2-6,12-13H2,1H3,(H2,29,31,32,33)/t15-,18+,20+/m0/s1
• InChIKey: WQDBLSYHNDKJPQ-QKYXUNIQSA-N
• XLogP: 2.88
• TPSA: 156.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.00
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3aR,7aR)-2-oxo-1-[(3S)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-chloro-5-cyanoanilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The IUPAC name of 2-[3-[(3aR,7aR)-2-oxo-1-[(3S)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-chloro-5-cyanoanilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (CID 118253345) is 2-[3-[(3aR,7aR)-2-oxo-1-[(3S)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-chloro-5-cyanoanilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

What is the SMILES notation for 2-[3-[(3aR,7aR)-2-oxo-1-[(3S)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-chloro-5-cyanoanilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The canonical SMILES for 2-[3-[(3aR,7aR)-2-oxo-1-[(3S)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-chloro-5-cyanoanilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is CCNc1nc(Nc2cc(C#N)cc(N3CC[C@@H]4[C@@H](C3)OC(=O)N4[C@H]3CCOC3)c2Cl)nn2c(C#N)cnc12.

What is the InChIKey of 2-[3-[(3aR,7aR)-2-oxo-1-[(3S)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-chloro-5-cyanoanilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The InChIKey is WQDBLSYHNDKJPQ-QKYXUNIQSA-N. The full InChI is InChI=1S/C25H25ClN10O3/c1-2-29-22-23-30-11-16(10-28)36(23)33-24(32-22)31-17-7-14(9-27)8-19(21(17)26)34-5-3-18-20(12-34)39-25(37)35(18)15-4-6-38-13-15/h7-8,11,15,18,20H,2-6,12-13H2,1H3,(H2,29,31,32,33)/t15-,18+,20+/m0/s1.

What are the key properties of 2-[3-[(3aR,7aR)-2-oxo-1-[(3S)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-chloro-5-cyanoanilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

2-[3-[(3aR,7aR)-2-oxo-1-[(3S)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-chloro-5-cyanoanilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile has a molecular weight of 549.00 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3aR,7aR)-2-oxo-1-[(3S)-oxolan-3-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[5,4-c]pyridin-5-yl]-2-chloro-5-cyanoanilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is sourced from PubChem (CID 118253345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).