3-[2-[(3R,4S)-4-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethoxy]propanenitrile

C25H30FN9O2 — CID 170642565

About 3-[2-[(3R,4S)-4-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethoxy]propanenitrile

3-[2-[(3R,4S)-4-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethoxy]propanenitrile (PubChem CID 170642565) has the molecular formula C25H30FN9O2 and a molecular weight of 507.57 g/mol. Its IUPAC name is 3-[2-[(3R,4S)-4-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethoxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[2-[(3R,4S)-4-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethoxy]propanenitrile
• PubChem CID: 170642565
• Molecular Formula: C25H30FN9O2
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.25
• IUPAC Name: 3-[2-[(3R,4S)-4-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethoxy]propanenitrile
• SMILES: CCn1nnc2ccc(-c3ccn4nc(N[C@H]5CCN(CCOCCC#N)C[C@H]5F)nc(OC)c34)cc21
• InChI: InChI=1S/C25H30FN9O2/c1-3-34-22-15-17(5-6-21(22)30-32-34)18-7-11-35-23(18)24(36-2)29-25(31-35)28-20-8-10-33(16-19(20)26)12-14-37-13-4-9-27/h5-7,11,15,19-20H,3-4,8,10,12-14,16H2,1-2H3,(H,28,31)/t19-,20+/m1/s1
• InChIKey: KBAGDNKSFAYZHO-UXHICEINSA-N
• XLogP: 2.92
• TPSA: 118.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R,4S)-4-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethoxy]propanenitrile?

The IUPAC name of 3-[2-[(3R,4S)-4-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethoxy]propanenitrile (CID 170642565) is 3-[2-[(3R,4S)-4-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethoxy]propanenitrile.

What is the SMILES notation for 3-[2-[(3R,4S)-4-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethoxy]propanenitrile?

The canonical SMILES for 3-[2-[(3R,4S)-4-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethoxy]propanenitrile is CCn1nnc2ccc(-c3ccn4nc(N[C@H]5CCN(CCOCCC#N)C[C@H]5F)nc(OC)c34)cc21.

What is the InChIKey of 3-[2-[(3R,4S)-4-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethoxy]propanenitrile?

The InChIKey is KBAGDNKSFAYZHO-UXHICEINSA-N. The full InChI is InChI=1S/C25H30FN9O2/c1-3-34-22-15-17(5-6-21(22)30-32-34)18-7-11-35-23(18)24(36-2)29-25(31-35)28-20-8-10-33(16-19(20)26)12-14-37-13-4-9-27/h5-7,11,15,19-20H,3-4,8,10,12-14,16H2,1-2H3,(H,28,31)/t19-,20+/m1/s1.

What are the key properties of 3-[2-[(3R,4S)-4-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethoxy]propanenitrile?

3-[2-[(3R,4S)-4-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethoxy]propanenitrile has a molecular weight of 507.57 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3R,4S)-4-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethoxy]propanenitrile is sourced from PubChem (CID 170642565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).