7-[5-[1-(difluoromethyl)cyclopropyl]-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-yl dihydrogen phosphite

C20H23F3N5O4P — CID 176688206

IUPAC7-[5-[1-(difluoromethyl)cyclopropyl]-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-yl dihydrogen phosphite
SMILESNc1ncc2c(F)cc(-c3ccc(C4(C(F)F)CC4)cn3)n2n1.OP(O)OC1CCCOC1
InChIInChI=1S/C15H12F3N5.C5H11O4P/c16-9-5-11(23-12(9)7-21-14(19)22-23)10-2-1-8(6-20-10)15(3-4-15)13(17)18;6-10(7)9-5-2-1-3-8-4-5/h1-2,5-7,13H,3-4H2,(H2,19,22);5-7H,1-4H2
InChIKeyLHKJEHQFIGMLMK-UHFFFAOYSA-N
MW485.40 g/mol
LogP3.20
Rot. Bonds5

About 7-[5-[1-(difluoromethyl)cyclopropyl]-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-yl dihydrogen phosphite

7-[5-[1-(difluoromethyl)cyclopropyl]-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-yl dihydrogen phosphite (PubChem CID 176688206) has the molecular formula C20H23F3N5O4P and a molecular weight of 485.40 g/mol. Its IUPAC name is 7-[5-[1-(difluoromethyl)cyclopropyl]-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-yl dihydrogen phosphite.

Molecular Properties

Compound Name7-[5-[1-(difluoromethyl)cyclopropyl]-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-yl dihydrogen phosphite
PubChem CID176688206
Molecular FormulaC20H23F3N5O4P
Molecular Weight485.40 g/mol
Exact Mass485.14
IUPAC Name7-[5-[1-(difluoromethyl)cyclopropyl]-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-yl dihydrogen phosphite
SMILESNc1ncc2c(F)cc(-c3ccc(C4(C(F)F)CC4)cn3)n2n1.OP(O)OC1CCCOC1
InChIInChI=1S/C15H12F3N5.C5H11O4P/c16-9-5-11(23-12(9)7-21-14(19)22-23)10-2-1-8(6-20-10)15(3-4-15)13(17)18;6-10(7)9-5-2-1-3-8-4-5/h1-2,5-7,13H,3-4H2,(H2,19,22);5-7H,1-4H2
InChIKeyLHKJEHQFIGMLMK-UHFFFAOYSA-N
XLogP3.20
TPSA128.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-7-[5-(1-methylcyclopropyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169116941
7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117739
5-fluoro-7-[4-methyl-5-(1,1,1-trifluoropropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117432
7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117261
7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117082
5-fluoro-7-[5-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169116945
(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-(2,2-difluorocyclopropyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 170063038
7-[6-(difluoromethyl)-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117956
7-[5-(2,2-difluoroethyl)-3-fluoro-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117235
(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-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117104

Frequently Asked Questions

What is the IUPAC name of 7-[5-[1-(difluoromethyl)cyclopropyl]-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-yl dihydrogen phosphite?
The IUPAC name of 7-[5-[1-(difluoromethyl)cyclopropyl]-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-yl dihydrogen phosphite (CID 176688206) is 7-[5-[1-(difluoromethyl)cyclopropyl]-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-yl dihydrogen phosphite.
What is the SMILES notation for 7-[5-[1-(difluoromethyl)cyclopropyl]-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-yl dihydrogen phosphite?
The canonical SMILES for 7-[5-[1-(difluoromethyl)cyclopropyl]-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-yl dihydrogen phosphite is Nc1ncc2c(F)cc(-c3ccc(C4(C(F)F)CC4)cn3)n2n1.OP(O)OC1CCCOC1.
What is the InChIKey of 7-[5-[1-(difluoromethyl)cyclopropyl]-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-yl dihydrogen phosphite?
The InChIKey is LHKJEHQFIGMLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5.C5H11O4P/c16-9-5-11(23-12(9)7-21-14(19)22-23)10-2-1-8(6-20-10)15(3-4-15)13(17)18;6-10(7)9-5-2-1-3-8-4-5/h1-2,5-7,13H,3-4H2,(H2,19,22);5-7H,1-4H2.
What are the key properties of 7-[5-[1-(difluoromethyl)cyclopropyl]-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-yl dihydrogen phosphite?
7-[5-[1-(difluoromethyl)cyclopropyl]-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-yl dihydrogen phosphite has a molecular weight of 485.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[1-(difluoromethyl)cyclopropyl]-2-pyridinyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-yl dihydrogen phosphite is sourced from PubChem (CID 176688206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).