(3S,4R)-4-[[7-[5-(1,1-difluoropropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol

C19H20F3N5O2 — CID 169117121

IUPAC(3S,4R)-4-[[7-[5-(1,1-difluoropropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESCC(c1ccc(-c2cc(F)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)nc1)C(F)F
InChIInChI=1S/C19H20F3N5O2/c1-10(18(21)22)11-2-3-13(23-7-11)15-6-12(20)16-8-24-19(26-27(15)16)25-14-4-5-29-9-17(14)28/h2-3,6-8,10,14,17-18,28H,4-5,9H2,1H3,(H,25,26)/t10?,14-,17-/m1/s1
InChIKeyGMMBDSHIRVCRGM-QPUOJXLNSA-N
MW407.40 g/mol
LogP2.86
Rot. Bonds5

About (3S,4R)-4-[[7-[5-(1,1-difluoropropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol

(3S,4R)-4-[[7-[5-(1,1-difluoropropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (PubChem CID 169117121) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is (3S,4R)-4-[[7-[5-(1,1-difluoropropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[7-[5-(1,1-difluoropropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
PubChem CID169117121
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name(3S,4R)-4-[[7-[5-(1,1-difluoropropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
SMILESCC(c1ccc(-c2cc(F)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)nc1)C(F)F
InChIInChI=1S/C19H20F3N5O2/c1-10(18(21)22)11-2-3-13(23-7-11)15-6-12(20)16-8-24-19(26-27(15)16)25-14-4-5-29-9-17(14)28/h2-3,6-8,10,14,17-18,28H,4-5,9H2,1H3,(H,25,26)/t10?,14-,17-/m1/s1
InChIKeyGMMBDSHIRVCRGM-QPUOJXLNSA-N
XLogP2.86
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-4-[[7-[5-(1,1-difluoropropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol with MolForge

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Related Compounds

(3S,4R)-4-[[7-[5-(1,1-difluoro-2-methylpropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 170062339
(3S,4R)-4-[[7-[5-(2,2-difluorocyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 170063038
(3S,4R)-4-[[5-fluoro-7-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 169117997
(3S,4R)-4-[[7-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 170062376
(3S,4R)-4-[[6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 169118013
(3R,4R)-4-[[5-fluoro-7-(5-fluoro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 169116972
(3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
CID 170061160
5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-7-(1,1,1-trifluoro-3-methylbutan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
CID 169117680
(3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
CID 170061404
[(3S,4R)-4-[[5-fluoro-7-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate
CID 169117674
[(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate
CID 169117969
(3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170062961

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[7-[5-(1,1-difluoropropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[7-[5-(1,1-difluoropropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol (CID 169117121) is (3S,4R)-4-[[7-[5-(1,1-difluoropropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[7-[5-(1,1-difluoropropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[7-[5-(1,1-difluoropropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is CC(c1ccc(-c2cc(F)c3cnc(N[C@@H]4CCOC[C@H]4O)nn23)nc1)C(F)F.
What is the InChIKey of (3S,4R)-4-[[7-[5-(1,1-difluoropropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
The InChIKey is GMMBDSHIRVCRGM-QPUOJXLNSA-N. The full InChI is InChI=1S/C19H20F3N5O2/c1-10(18(21)22)11-2-3-13(23-7-11)15-6-12(20)16-8-24-19(26-27(15)16)25-14-4-5-29-9-17(14)28/h2-3,6-8,10,14,17-18,28H,4-5,9H2,1H3,(H,25,26)/t10?,14-,17-/m1/s1.
What are the key properties of (3S,4R)-4-[[7-[5-(1,1-difluoropropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[7-[5-(1,1-difluoropropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol has a molecular weight of 407.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[7-[5-(1,1-difluoropropan-2-yl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 169117121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).