(3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]-2-methylbutan-2-ol

C23H25F2N7O2 — CID 135262420

About (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]-2-methylbutan-2-ol

(3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]-2-methylbutan-2-ol (PubChem CID 135262420) has the molecular formula C23H25F2N7O2 and a molecular weight of 469.50 g/mol. Its IUPAC name is (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]-2-methylbutan-2-ol
• PubChem CID: 135262420
• Molecular Formula: C23H25F2N7O2
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.20
• IUPAC Name: (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]-2-methylbutan-2-ol
• SMILES: COc1cccc(-c2nc(Nc3ccncc3F)c3cc(CNC[C@@H](F)C(C)(C)O)cn3n2)n1
• InChI: InChI=1S/C23H25F2N7O2/c1-23(2,33)19(25)12-27-10-14-9-18-22(29-16-7-8-26-11-15(16)24)30-21(31-32(18)13-14)17-5-4-6-20(28-17)34-3/h4-9,11,13,19,27,33H,10,12H2,1-3H3,(H,26,29,30,31)/t19-/m1/s1
• InChIKey: DYADHZMPBOSGOL-LJQANCHMSA-N
• XLogP: 3.28
• TPSA: 109.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]-2-methylbutan-2-ol?

The IUPAC name of (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]-2-methylbutan-2-ol (CID 135262420) is (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]-2-methylbutan-2-ol.

What is the SMILES notation for (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]-2-methylbutan-2-ol?

The canonical SMILES for (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]-2-methylbutan-2-ol is COc1cccc(-c2nc(Nc3ccncc3F)c3cc(CNC[C@@H](F)C(C)(C)O)cn3n2)n1.

What is the InChIKey of (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]-2-methylbutan-2-ol?

The InChIKey is DYADHZMPBOSGOL-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25F2N7O2/c1-23(2,33)19(25)12-27-10-14-9-18-22(29-16-7-8-26-11-15(16)24)30-21(31-32(18)13-14)17-5-4-6-20(28-17)34-3/h4-9,11,13,19,27,33H,10,12H2,1-3H3,(H,26,29,30,31)/t19-/m1/s1.

What are the key properties of (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]-2-methylbutan-2-ol?

(3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]-2-methylbutan-2-ol has a molecular weight of 469.50 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-fluoro-4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]-2-methylbutan-2-ol is sourced from PubChem (CID 135262420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).