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

C22H20F3N7O — CID 126484204

IUPAC(3S)-1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(Cc2ccn3nc(-c4cccc(C(F)F)n4)nc(Nc4ccncc4F)c23)C1
InChIInChI=1S/C22H20F3N7O/c23-15-10-26-7-4-16(15)28-22-19-13(11-31-8-6-14(33)12-31)5-9-32(19)30-21(29-22)18-3-1-2-17(27-18)20(24)25/h1-5,7,9-10,14,20,33H,6,8,11-12H2,(H,26,28,29,30)/t14-/m0/s1
InChIKeyKYGGBIHPYVWDIQ-AWEZNQCLSA-N
MW455.44 g/mol
LogP3.57
Rot. Bonds6

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

(3S)-1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol (PubChem CID 126484204) has the molecular formula C22H20F3N7O and a molecular weight of 455.44 g/mol. Its IUPAC name is (3S)-1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol
PubChem CID126484204
Molecular FormulaC22H20F3N7O
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC Name(3S)-1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(Cc2ccn3nc(-c4cccc(C(F)F)n4)nc(Nc4ccncc4F)c23)C1
InChIInChI=1S/C22H20F3N7O/c23-15-10-26-7-4-16(15)28-22-19-13(11-31-8-6-14(33)12-31)5-9-32(19)30-21(29-22)18-3-1-2-17(27-18)20(24)25/h1-5,7,9-10,14,20,33H,6,8,11-12H2,(H,26,28,29,30)/t14-/m0/s1
InChIKeyKYGGBIHPYVWDIQ-AWEZNQCLSA-N
XLogP3.57
TPSA91.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol (CID 126484204) is (3S)-1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol is O[C@H]1CCN(Cc2ccn3nc(-c4cccc(C(F)F)n4)nc(Nc4ccncc4F)c23)C1.
What is the InChIKey of (3S)-1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol?
The InChIKey is KYGGBIHPYVWDIQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20F3N7O/c23-15-10-26-7-4-16(15)28-22-19-13(11-31-8-6-14(33)12-31)5-9-32(19)30-21(29-22)18-3-1-2-17(27-18)20(24)25/h1-5,7,9-10,14,20,33H,6,8,11-12H2,(H,26,28,29,30)/t14-/m0/s1.
What are the key properties of (3S)-1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol?
(3S)-1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol has a molecular weight of 455.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-[6-(difluoromethyl)-2-pyridinyl]-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 126484204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).