7-(4-chloro-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol

C17H18ClF2N5OS — CID 169117343

IUPAC7-(4-chloro-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol
SMILESNc1ncc2c(F)cc(-c3ccc(Cl)cc3F)n2n1.OC1CCCN(S)C1
InChIInChI=1S/C12H7ClF2N4.C5H11NOS/c13-6-1-2-7(8(14)3-6)10-4-9(15)11-5-17-12(16)18-19(10)11;7-5-2-1-3-6(8)4-5/h1-5H,(H2,16,18);5,7-8H,1-4H2
InChIKeyBZCWEDFOZDSATF-UHFFFAOYSA-N
MW413.88 g/mol
LogP3.20
Rot. Bonds1

About 7-(4-chloro-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol

7-(4-chloro-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol (PubChem CID 169117343) has the molecular formula C17H18ClF2N5OS and a molecular weight of 413.88 g/mol. Its IUPAC name is 7-(4-chloro-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol.

Molecular Properties

Compound Name7-(4-chloro-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol
PubChem CID169117343
Molecular FormulaC17H18ClF2N5OS
Molecular Weight413.88 g/mol
Exact Mass413.09
IUPAC Name7-(4-chloro-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol
SMILESNc1ncc2c(F)cc(-c3ccc(Cl)cc3F)n2n1.OC1CCCN(S)C1
InChIInChI=1S/C12H7ClF2N4.C5H11NOS/c13-6-1-2-7(8(14)3-6)10-4-9(15)11-5-17-12(16)18-19(10)11;7-5-2-1-3-6(8)4-5/h1-5H,(H2,16,18);5,7-8H,1-4H2
InChIKeyBZCWEDFOZDSATF-UHFFFAOYSA-N
XLogP3.20
TPSA79.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-7-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol
CID 169117064
7-(4-tert-butyl-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117261
7-(2,6-difluoro-3-methylphenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol
CID 169117720
7-(2,3-difluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117005
7-butan-2-yl-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol
CID 169117679
1-cyclopropylsulfonylpiperidin-3-ol;7-[1-(difluoromethyl)cyclopropyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117453
5-fluoro-7-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117038
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-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;piperidin-3-ol
CID 169117696
(2-amino-5-chlorophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211689
7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117082

Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol?
The IUPAC name of 7-(4-chloro-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol (CID 169117343) is 7-(4-chloro-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol.
What is the SMILES notation for 7-(4-chloro-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol?
The canonical SMILES for 7-(4-chloro-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol is Nc1ncc2c(F)cc(-c3ccc(Cl)cc3F)n2n1.OC1CCCN(S)C1.
What is the InChIKey of 7-(4-chloro-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol?
The InChIKey is BZCWEDFOZDSATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF2N4.C5H11NOS/c13-6-1-2-7(8(14)3-6)10-4-9(15)11-5-17-12(16)18-19(10)11;7-5-2-1-3-6(8)4-5/h1-5H,(H2,16,18);5,7-8H,1-4H2.
What are the key properties of 7-(4-chloro-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol?
7-(4-chloro-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol has a molecular weight of 413.88 g/mol, XLogP of 3.20, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-2-fluorophenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-sulfanylpiperidin-3-ol is sourced from PubChem (CID 169117343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).