5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

C17H21F2N5O2 — CID 169116917

IUPAC5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESCC(c1c(C#N)c(F)c2cnc(N[C@@H]3CCOC[C@H]3O)nn12)C(C)(C)F
InChIInChI=1S/C17H21F2N5O2/c1-9(17(2,3)19)15-10(6-20)14(18)12-7-21-16(23-24(12)15)22-11-4-5-26-8-13(11)25/h7,9,11,13,25H,4-5,8H2,1-3H3,(H,22,23)/t9?,11-,13-/m1/s1
InChIKeyFSCNCZQSIAIVOW-HRBVQNPCSA-N
MW365.38 g/mol
LogP2.15
Rot. Bonds4

About 5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile

5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (PubChem CID 169116917) has the molecular formula C17H21F2N5O2 and a molecular weight of 365.38 g/mol. Its IUPAC name is 5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

Molecular Properties

Compound Name5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
PubChem CID169116917
Molecular FormulaC17H21F2N5O2
Molecular Weight365.38 g/mol
Exact Mass365.17
IUPAC Name5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESCC(c1c(C#N)c(F)c2cnc(N[C@@H]3CCOC[C@H]3O)nn12)C(C)(C)F
InChIInChI=1S/C17H21F2N5O2/c1-9(17(2,3)19)15-10(6-20)14(18)12-7-21-16(23-24(12)15)22-11-4-5-26-8-13(11)25/h7,9,11,13,25H,4-5,8H2,1-3H3,(H,22,23)/t9?,11-,13-/m1/s1
InChIKeyFSCNCZQSIAIVOW-HRBVQNPCSA-N
XLogP2.15
TPSA95.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The IUPAC name of 5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (CID 169116917) is 5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.
What is the SMILES notation for 5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The canonical SMILES for 5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is CC(c1c(C#N)c(F)c2cnc(N[C@@H]3CCOC[C@H]3O)nn12)C(C)(C)F.
What is the InChIKey of 5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The InChIKey is FSCNCZQSIAIVOW-HRBVQNPCSA-N. The full InChI is InChI=1S/C17H21F2N5O2/c1-9(17(2,3)19)15-10(6-20)14(18)12-7-21-16(23-24(12)15)22-11-4-5-26-8-13(11)25/h7,9,11,13,25H,4-5,8H2,1-3H3,(H,22,23)/t9?,11-,13-/m1/s1.
What are the key properties of 5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile has a molecular weight of 365.38 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-(3-fluoro-3-methylbutan-2-yl)-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is sourced from PubChem (CID 169116917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).