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

C18H20F3N5O2 — CID 169116939

IUPAC7-[1-(2,2-difluoroethyl)cyclobutyl]-5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESN#Cc1c(F)c2cnc(N[C@@H]3CCOC[C@H]3O)nn2c1C1(CC(F)F)CCC1
InChIInChI=1S/C18H20F3N5O2/c19-14(20)6-18(3-1-4-18)16-10(7-22)15(21)12-8-23-17(25-26(12)16)24-11-2-5-28-9-13(11)27/h8,11,13-14,27H,1-6,9H2,(H,24,25)/t11-,13-/m1/s1
InChIKeyKUUYSYVHSVNNAX-DGCLKSJQSA-N
MW395.39 g/mol
LogP2.38
Rot. Bonds5

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

7-[1-(2,2-difluoroethyl)cyclobutyl]-5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (PubChem CID 169116939) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 7-[1-(2,2-difluoroethyl)cyclobutyl]-5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.

Molecular Properties

Compound Name7-[1-(2,2-difluoroethyl)cyclobutyl]-5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
PubChem CID169116939
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name7-[1-(2,2-difluoroethyl)cyclobutyl]-5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
SMILESN#Cc1c(F)c2cnc(N[C@@H]3CCOC[C@H]3O)nn2c1C1(CC(F)F)CCC1
InChIInChI=1S/C18H20F3N5O2/c19-14(20)6-18(3-1-4-18)16-10(7-22)15(21)12-8-23-17(25-26(12)16)24-11-2-5-28-9-13(11)27/h8,11,13-14,27H,1-6,9H2,(H,24,25)/t11-,13-/m1/s1
InChIKeyKUUYSYVHSVNNAX-DGCLKSJQSA-N
XLogP2.38
TPSA95.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[1-(2,2-difluoroethyl)cyclobutyl]-5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(2,2-difluoroethyl)cyclobutyl]-5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The IUPAC name of 7-[1-(2,2-difluoroethyl)cyclobutyl]-5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile (CID 169116939) is 7-[1-(2,2-difluoroethyl)cyclobutyl]-5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile.
What is the SMILES notation for 7-[1-(2,2-difluoroethyl)cyclobutyl]-5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The canonical SMILES for 7-[1-(2,2-difluoroethyl)cyclobutyl]-5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is N#Cc1c(F)c2cnc(N[C@@H]3CCOC[C@H]3O)nn2c1C1(CC(F)F)CCC1.
What is the InChIKey of 7-[1-(2,2-difluoroethyl)cyclobutyl]-5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
The InChIKey is KUUYSYVHSVNNAX-DGCLKSJQSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c19-14(20)6-18(3-1-4-18)16-10(7-22)15(21)12-8-23-17(25-26(12)16)24-11-2-5-28-9-13(11)27/h8,11,13-14,27H,1-6,9H2,(H,24,25)/t11-,13-/m1/s1.
What are the key properties of 7-[1-(2,2-difluoroethyl)cyclobutyl]-5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile?
7-[1-(2,2-difluoroethyl)cyclobutyl]-5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile has a molecular weight of 395.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(2,2-difluoroethyl)cyclobutyl]-5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile is sourced from PubChem (CID 169116939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).