2-N-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C25H29FN10O — CID 171733777

About 2-N-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

2-N-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171733777) has the molecular formula C25H29FN10O and a molecular weight of 504.57 g/mol. Its IUPAC name is 2-N-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 171733777
• Molecular Formula: C25H29FN10O
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.25
• IUPAC Name: 2-N-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: [C-]#[N+]C1(N2CC[C@H](Nc3nc(N)c4c(-c5ccc6nc(C)n(C(C)C)c6n5)ccn4n3)[C@H](F)C2)COC1
• InChI: InChI=1S/C25H29FN10O/c1-14(2)36-15(3)29-20-6-5-18(30-23(20)36)16-7-10-35-21(16)22(27)32-24(33-35)31-19-8-9-34(11-17(19)26)25(28-4)12-37-13-25/h5-7,10,14,17,19H,8-9,11-13H2,1-3H3,(H3,27,31,32,33)/t17-,19+/m1/s1
• InChIKey: XTFOAZBUFZHJGS-MJGOQNOKSA-N
• XLogP: 3.08
• TPSA: 115.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The IUPAC name of 2-N-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171733777) is 2-N-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

What is the SMILES notation for 2-N-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The canonical SMILES for 2-N-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is [C-]#[N+]C1(N2CC[C@H](Nc3nc(N)c4c(-c5ccc6nc(C)n(C(C)C)c6n5)ccn4n3)[C@H](F)C2)COC1.

What is the InChIKey of 2-N-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The InChIKey is XTFOAZBUFZHJGS-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H29FN10O/c1-14(2)36-15(3)29-20-6-5-18(30-23(20)36)16-7-10-35-21(16)22(27)32-24(33-35)31-19-8-9-34(11-17(19)26)25(28-4)12-37-13-25/h5-7,10,14,17,19H,8-9,11-13H2,1-3H3,(H3,27,31,32,33)/t17-,19+/m1/s1.

What are the key properties of 2-N-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

2-N-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 504.57 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(3R,4S)-3-fluoro-1-(3-isocyanooxetan-3-yl)piperidin-4-yl]-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171733777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).