1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol

C22H22F3N7O — CID 135262326

IUPAC1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNCc1ccn2nc(-c3cccc(C(F)F)n3)nc(Nc3ccncc3F)c12
InChIInChI=1S/C22H22F3N7O/c1-22(2,33)12-27-10-13-7-9-32-18(13)21(29-15-6-8-26-11-14(15)23)30-20(31-32)17-5-3-4-16(28-17)19(24)25/h3-9,11,19,27,33H,10,12H2,1-2H3,(H,26,29,30,31)
InChIKeyQNKZXPXFGIFQFD-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.87
Rot. Bonds8

About 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol

1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol (PubChem CID 135262326) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol
PubChem CID135262326
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNCc1ccn2nc(-c3cccc(C(F)F)n3)nc(Nc3ccncc3F)c12
InChIInChI=1S/C22H22F3N7O/c1-22(2,33)12-27-10-13-7-9-32-18(13)21(29-15-6-8-26-11-14(15)23)30-20(31-32)17-5-3-4-16(28-17)19(24)25/h3-9,11,19,27,33H,10,12H2,1-2H3,(H,26,29,30,31)
InChIKeyQNKZXPXFGIFQFD-UHFFFAOYSA-N
XLogP3.87
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol (CID 135262326) is 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol is CC(C)(O)CNCc1ccn2nc(-c3cccc(C(F)F)n3)nc(Nc3ccncc3F)c12.
What is the InChIKey of 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol?
The InChIKey is QNKZXPXFGIFQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-22(2,33)12-27-10-13-7-9-32-18(13)21(29-15-6-8-26-11-14(15)23)30-20(31-32)17-5-3-4-16(28-17)19(24)25/h3-9,11,19,27,33H,10,12H2,1-2H3,(H,26,29,30,31).
What are the key properties of 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol?
1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol has a molecular weight of 457.46 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 135262326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).