(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

C18H24F3N5O2 — CID 170062376

IUPAC(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
SMILESO[C@@H]1COCC[C@H]1Nc1ncc2c(F)cc(C3CCN(CC(F)F)CC3)n2n1
InChIInChI=1S/C18H24F3N5O2/c19-12-7-14(11-1-4-25(5-2-11)9-17(20)21)26-15(12)8-22-18(24-26)23-13-3-6-28-10-16(13)27/h7-8,11,13,16-17,27H,1-6,9-10H2,(H,23,24)/t13-,16-/m1/s1
InChIKeyCRGARHNXSJOOCR-CZUORRHYSA-N
MW399.42 g/mol
LogP1.87
Rot. Bonds5

About (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

(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 (PubChem CID 170062376) has the molecular formula C18H24F3N5O2 and a molecular weight of 399.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170062376
Molecular FormulaC18H24F3N5O2
Molecular Weight399.42 g/mol
Exact Mass399.19
IUPAC Name(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
SMILESO[C@@H]1COCC[C@H]1Nc1ncc2c(F)cc(C3CCN(CC(F)F)CC3)n2n1
InChIInChI=1S/C18H24F3N5O2/c19-12-7-14(11-1-4-25(5-2-11)9-17(20)21)26-15(12)8-22-18(24-26)23-13-3-6-28-10-16(13)27/h7-8,11,13,16-17,27H,1-6,9-10H2,(H,23,24)/t13-,16-/m1/s1
InChIKeyCRGARHNXSJOOCR-CZUORRHYSA-N
XLogP1.87
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(3R,4R)-4-[[5-fluoro-7-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170060832
(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-(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-[[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-[[6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 169118013
5-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117104
[(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
7-cyclopentyl-5-fluoro-N-(thian-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169118087
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-[[8-bromo-6-(difluoromethyl)quinazolin-2-yl]amino]oxan-3-ol
CID 170740164
[(3S,4R)-4-[[7-(1-ethylcyclobutyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate
CID 169117969

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1COCC[C@H]1Nc1ncc2c(F)cc(C3CCN(CC(F)F)CC3)n2n1.
What is the InChIKey of (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?
The InChIKey is CRGARHNXSJOOCR-CZUORRHYSA-N. The full InChI is InChI=1S/C18H24F3N5O2/c19-12-7-14(11-1-4-25(5-2-11)9-17(20)21)26-15(12)8-22-18(24-26)23-13-3-6-28-10-16(13)27/h7-8,11,13,16-17,27H,1-6,9-10H2,(H,23,24)/t13-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.42 g/mol, XLogP of 1.87, 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-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 170062376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).