(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

C19H18F3N5O2 — CID 170063038

IUPAC(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
SMILESO[C@@H]1COCC[C@H]1Nc1ncc2c(F)cc(-c3ccc(C4CC4(F)F)cn3)n2n1
InChIInChI=1S/C19H18F3N5O2/c20-12-5-15(13-2-1-10(7-23-13)11-6-19(11,21)22)27-16(12)8-24-18(26-27)25-14-3-4-29-9-17(14)28/h1-2,5,7-8,11,14,17,28H,3-4,6,9H2,(H,25,26)/t11?,14-,17-/m1/s1
InChIKeyXSZBOJXZBNBFOX-GFADCJBXSA-N
MW405.38 g/mol
LogP2.61
Rot. Bonds4

About (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

(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 (PubChem CID 170063038) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170063038
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name(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
SMILESO[C@@H]1COCC[C@H]1Nc1ncc2c(F)cc(-c3ccc(C4CC4(F)F)cn3)n2n1
InChIInChI=1S/C19H18F3N5O2/c20-12-5-15(13-2-1-10(7-23-13)11-6-19(11,21)22)27-16(12)8-24-18(26-27)25-14-3-4-29-9-17(14)28/h1-2,5,7-8,11,14,17,28H,3-4,6,9H2,(H,25,26)/t11?,14-,17-/m1/s1
InChIKeyXSZBOJXZBNBFOX-GFADCJBXSA-N
XLogP2.61
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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-[[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-[[5-fluoro-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
CID 169117737
(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
(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
[(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate
CID 169117969
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
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1COCC[C@H]1Nc1ncc2c(F)cc(-c3ccc(C4CC4(F)F)cn3)n2n1.
What is the InChIKey of (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?
The InChIKey is XSZBOJXZBNBFOX-GFADCJBXSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c20-12-5-15(13-2-1-10(7-23-13)11-6-19(11,21)22)27-16(12)8-24-18(26-27)25-14-3-4-29-9-17(14)28/h1-2,5,7-8,11,14,17,28H,3-4,6,9H2,(H,25,26)/t11?,14-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 405.38 g/mol, XLogP of 2.61, 4 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-(2,2-difluorocyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 170063038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).