1-[(3R,4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone

C22H25F3N8O2 — CID 170657472

IUPAC1-[(3R,4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone
SMILES[H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CCN(C(C)=O)C[C@H]4F)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C22H25F3N8O2/c1-12(34)32-7-6-16(15(23)11-32)28-22-29-21(35-2)20-14(5-8-33(20)31-22)13-3-4-17(30-26)18(9-13)27-10-19(24)25/h3-5,8-9,15-16,19,26-27H,6-7,10-11H2,1-2H3,(H,28,31)/b30-26+/t15-,16+/m1/s1
InChIKeyNWOROZLKIMWNAA-RBADJGKTSA-N
MW490.49 g/mol
LogP4.12
Rot. Bonds8

About 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone

1-[(3R,4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone (PubChem CID 170657472) has the molecular formula C22H25F3N8O2 and a molecular weight of 490.49 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone
PubChem CID170657472
Molecular FormulaC22H25F3N8O2
Molecular Weight490.49 g/mol
Exact Mass490.21
IUPAC Name1-[(3R,4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone
SMILES[H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CCN(C(C)=O)C[C@H]4F)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C22H25F3N8O2/c1-12(34)32-7-6-16(15(23)11-32)28-22-29-21(35-2)20-14(5-8-33(20)31-22)13-3-4-17(30-26)18(9-13)27-10-19(24)25/h3-5,8-9,15-16,19,26-27H,6-7,10-11H2,1-2H3,(H,28,31)/b30-26+/t15-,16+/m1/s1
InChIKeyNWOROZLKIMWNAA-RBADJGKTSA-N
XLogP4.12
TPSA120.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone (CID 170657472) is 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone is [H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CCN(C(C)=O)C[C@H]4F)nc(OC)c23)cc1NCC(F)F.
What is the InChIKey of 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone?
The InChIKey is NWOROZLKIMWNAA-RBADJGKTSA-N. The full InChI is InChI=1S/C22H25F3N8O2/c1-12(34)32-7-6-16(15(23)11-32)28-22-29-21(35-2)20-14(5-8-33(20)31-22)13-3-4-17(30-26)18(9-13)27-10-19(24)25/h3-5,8-9,15-16,19,26-27H,6-7,10-11H2,1-2H3,(H,28,31)/b30-26+/t15-,16+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone?
1-[(3R,4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone has a molecular weight of 490.49 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone is sourced from PubChem (CID 170657472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).