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]propan-1-one

C23H27F3N8O2 — CID 170657254

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]propan-1-one
SMILES[H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CCN(C(=O)CC)C[C@H]4F)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C23H27F3N8O2/c1-3-20(35)33-8-7-16(15(24)12-33)29-23-30-22(36-2)21-14(6-9-34(21)32-23)13-4-5-17(31-27)18(10-13)28-11-19(25)26/h4-6,9-10,15-16,19,27-28H,3,7-8,11-12H2,1-2H3,(H,29,32)/b31-27+/t15-,16+/m1/s1
InChIKeyFWJSHKSGOIGKKL-MAULWBACSA-N
MW504.52 g/mol
LogP4.51
Rot. Bonds9

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]propan-1-one

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]propan-1-one (PubChem CID 170657254) has the molecular formula C23H27F3N8O2 and a molecular weight of 504.52 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]propan-1-one.

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]propan-1-one
PubChem CID170657254
Molecular FormulaC23H27F3N8O2
Molecular Weight504.52 g/mol
Exact Mass504.22
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]propan-1-one
SMILES[H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CCN(C(=O)CC)C[C@H]4F)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C23H27F3N8O2/c1-3-20(35)33-8-7-16(15(24)12-33)29-23-30-22(36-2)21-14(6-9-34(21)32-23)13-4-5-17(31-27)18(10-13)28-11-19(25)26/h4-6,9-10,15-16,19,27-28H,3,7-8,11-12H2,1-2H3,(H,29,32)/b31-27+/t15-,16+/m1/s1
InChIKeyFWJSHKSGOIGKKL-MAULWBACSA-N
XLogP4.51
TPSA120.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 54.51
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]propan-1-one?
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]propan-1-one (CID 170657254) 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]propan-1-one.
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]propan-1-one?
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]propan-1-one is [H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CCN(C(=O)CC)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]propan-1-one?
The InChIKey is FWJSHKSGOIGKKL-MAULWBACSA-N. The full InChI is InChI=1S/C23H27F3N8O2/c1-3-20(35)33-8-7-16(15(24)12-33)29-23-30-22(36-2)21-14(6-9-34(21)32-23)13-4-5-17(31-27)18(10-13)28-11-19(25)26/h4-6,9-10,15-16,19,27-28H,3,7-8,11-12H2,1-2H3,(H,29,32)/b31-27+/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]propan-1-one?
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]propan-1-one has a molecular weight of 504.52 g/mol, XLogP of 4.51, 9 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]propan-1-one is sourced from PubChem (CID 170657254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).