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

C17H19F4N5O2 — CID 169117680

IUPAC5-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
SMILESCC(C)C(c1c(C#N)c(F)c2cnc(N[C@@H]3CCOC[C@H]3O)nn12)C(F)(F)F
InChIInChI=1S/C17H19F4N5O2/c1-8(2)13(17(19,20)21)15-9(5-22)14(18)11-6-23-16(25-26(11)15)24-10-3-4-28-7-12(10)27/h6,8,10,12-13,27H,3-4,7H2,1-2H3,(H,24,25)/t10-,12-,13?/m1/s1
InChIKeyNMAJYKONPDKYPP-HLVWMGJTSA-N
MW401.36 g/mol
LogP2.60
Rot. Bonds4

About 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

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 (PubChem CID 169117680) has the molecular formula C17H19F4N5O2 and a molecular weight of 401.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID169117680
Molecular FormulaC17H19F4N5O2
Molecular Weight401.36 g/mol
Exact Mass401.15
IUPAC Name5-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
SMILESCC(C)C(c1c(C#N)c(F)c2cnc(N[C@@H]3CCOC[C@H]3O)nn12)C(F)(F)F
InChIInChI=1S/C17H19F4N5O2/c1-8(2)13(17(19,20)21)15-9(5-22)14(18)11-6-23-16(25-26(11)15)24-10-3-4-28-7-12(10)27/h6,8,10,12-13,27H,3-4,7H2,1-2H3,(H,24,25)/t10-,12-,13?/m1/s1
InChIKeyNMAJYKONPDKYPP-HLVWMGJTSA-N
XLogP2.60
TPSA95.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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
(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-butan-2-yl-6-cyano-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]oxan-3-yl] acetate
CID 169117821
7-(1-ethylcyclobutyl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
CID 169117625
[(3S,4R)-4-[[5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-6-iodopyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate
CID 169117141
(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-[[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-[[7-[5-(2,2-difluorocyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 170063038
5-chloro-7-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
CID 176688660
5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 176688837
6-bromo-7-(5-tert-butyl-2-pyridinyl)-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170062694

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(c1c(C#N)c(F)c2cnc(N[C@@H]3CCOC[C@H]3O)nn12)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is NMAJYKONPDKYPP-HLVWMGJTSA-N. The full InChI is InChI=1S/C17H19F4N5O2/c1-8(2)13(17(19,20)21)15-9(5-22)14(18)11-6-23-16(25-26(11)15)24-10-3-4-28-7-12(10)27/h6,8,10,12-13,27H,3-4,7H2,1-2H3,(H,24,25)/t10-,12-,13?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 401.36 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169117680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).