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

C20H22BrF2N5O — CID 170062694

IUPAC6-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
SMILESCC(C)(C)c1ccc(-c2c(Br)c(F)c3cnc(N[C@@H]4CCOC[C@H]4F)nn23)nc1
InChIInChI=1S/C20H22BrF2N5O/c1-20(2,3)11-4-5-14(24-8-11)18-16(21)17(23)15-9-25-19(27-28(15)18)26-13-6-7-29-10-12(13)22/h4-5,8-9,12-13H,6-7,10H2,1-3H3,(H,26,27)/t12-,13-/m1/s1
InChIKeyJXEKVOMNDHIECW-CHWSQXEVSA-N
MW466.33 g/mol
LogP4.53
Rot. Bonds3

About 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

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 (PubChem CID 170062694) has the molecular formula C20H22BrF2N5O and a molecular weight of 466.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID170062694
Molecular FormulaC20H22BrF2N5O
Molecular Weight466.33 g/mol
Exact Mass465.10
IUPAC Name6-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
SMILESCC(C)(C)c1ccc(-c2c(Br)c(F)c3cnc(N[C@@H]4CCOC[C@H]4F)nn23)nc1
InChIInChI=1S/C20H22BrF2N5O/c1-20(2,3)11-4-5-14(24-8-11)18-16(21)17(23)15-9-25-19(27-28(15)18)26-13-6-7-29-10-12(13)22/h4-5,8-9,12-13H,6-7,10H2,1-3H3,(H,26,27)/t12-,13-/m1/s1
InChIKeyJXEKVOMNDHIECW-CHWSQXEVSA-N
XLogP4.53
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-7-cyclopentyl-5-fluoro-N-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170063036
(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
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
5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine
CID 176688868
(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-(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-[[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
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
6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117774
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(-c2c(Br)c(F)c3cnc(N[C@@H]4CCOC[C@H]4F)nn23)nc1.
What is the InChIKey of 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?
The InChIKey is JXEKVOMNDHIECW-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H22BrF2N5O/c1-20(2,3)11-4-5-14(24-8-11)18-16(21)17(23)15-9-25-19(27-28(15)18)26-13-6-7-29-10-12(13)22/h4-5,8-9,12-13H,6-7,10H2,1-3H3,(H,26,27)/t12-,13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 466.33 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170062694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).