7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol

C21H23F3N4O2 — CID 169117739

IUPAC7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
SMILESCC1(c2cc(F)c(-c3cc(F)c4cnc(N)nn34)c(F)c2)CC1.OC1CCCOC1
InChIInChI=1S/C16H13F3N4.C5H10O2/c1-16(2-3-16)8-4-10(18)14(11(19)5-8)12-6-9(17)13-7-21-15(20)22-23(12)13;6-5-2-1-3-7-4-5/h4-7H,2-3H2,1H3,(H2,20,22);5-6H,1-4H2
InChIKeyFYUGLDGFAPOOGK-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.61
Rot. Bonds2

About 7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol

7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol (PubChem CID 169117739) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol.

Molecular Properties

Compound Name7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
PubChem CID169117739
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
SMILESCC1(c2cc(F)c(-c3cc(F)c4cnc(N)nn34)c(F)c2)CC1.OC1CCCOC1
InChIInChI=1S/C16H13F3N4.C5H10O2/c1-16(2-3-16)8-4-10(18)14(11(19)5-8)12-6-9(17)13-7-21-15(20)22-23(12)13;6-5-2-1-3-7-4-5/h4-7H,2-3H2,1H3,(H2,20,22);5-6H,1-4H2
InChIKeyFYUGLDGFAPOOGK-UHFFFAOYSA-N
XLogP3.61
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol?
The IUPAC name of 7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol (CID 169117739) is 7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol.
What is the SMILES notation for 7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol?
The canonical SMILES for 7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol is CC1(c2cc(F)c(-c3cc(F)c4cnc(N)nn34)c(F)c2)CC1.OC1CCCOC1.
What is the InChIKey of 7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol?
The InChIKey is FYUGLDGFAPOOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4.C5H10O2/c1-16(2-3-16)8-4-10(18)14(11(19)5-8)12-6-9(17)13-7-21-15(20)22-23(12)13;6-5-2-1-3-7-4-5/h4-7H,2-3H2,1H3,(H2,20,22);5-6H,1-4H2.
What are the key properties of 7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol?
7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol has a molecular weight of 420.44 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol is sourced from PubChem (CID 169117739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).