4-(4-fluoro-2-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methylsulfanylbenzene;1-methylsulfanylpiperidine

C27H33FN6O2S2 — CID 144864949

IUPAC4-(4-fluoro-2-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methylsulfanylbenzene;1-methylsulfanylpiperidine
SMILESCSN1CCCCC1.CSc1ccccc1.Cc1c(C(N)=O)cn2ncnc(Nc3ccc(F)cc3O)c12
InChIInChI=1S/C14H12FN5O2.C7H8S.C6H13NS/c1-7-9(13(16)22)5-20-12(7)14(17-6-18-20)19-10-3-2-8(15)4-11(10)21;2*1-8-7-5-3-2-4-6-7/h2-6,21H,1H3,(H2,16,22)(H,17,18,19);2-6H,1H3;2-6H2,1H3
InChIKeyFFGLOMSCMLQJKJ-UHFFFAOYSA-N
MW556.73 g/mol
LogP5.88
Rot. Bonds5

About 4-(4-fluoro-2-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methylsulfanylbenzene;1-methylsulfanylpiperidine

4-(4-fluoro-2-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methylsulfanylbenzene;1-methylsulfanylpiperidine (PubChem CID 144864949) has the molecular formula C27H33FN6O2S2 and a molecular weight of 556.73 g/mol. Its IUPAC name is 4-(4-fluoro-2-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methylsulfanylbenzene;1-methylsulfanylpiperidine.

Molecular Properties

Compound Name4-(4-fluoro-2-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methylsulfanylbenzene;1-methylsulfanylpiperidine
PubChem CID144864949
Molecular FormulaC27H33FN6O2S2
Molecular Weight556.73 g/mol
Exact Mass556.21
IUPAC Name4-(4-fluoro-2-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methylsulfanylbenzene;1-methylsulfanylpiperidine
SMILESCSN1CCCCC1.CSc1ccccc1.Cc1c(C(N)=O)cn2ncnc(Nc3ccc(F)cc3O)c12
InChIInChI=1S/C14H12FN5O2.C7H8S.C6H13NS/c1-7-9(13(16)22)5-20-12(7)14(17-6-18-20)19-10-3-2-8(15)4-11(10)21;2*1-8-7-5-3-2-4-6-7/h2-6,21H,1H3,(H2,16,22)(H,17,18,19);2-6H,1H3;2-6H2,1H3
InChIKeyFFGLOMSCMLQJKJ-UHFFFAOYSA-N
XLogP5.88
TPSA108.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methylsulfanylbenzene;1-methylsulfanylpiperidine?
The IUPAC name of 4-(4-fluoro-2-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methylsulfanylbenzene;1-methylsulfanylpiperidine (CID 144864949) is 4-(4-fluoro-2-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methylsulfanylbenzene;1-methylsulfanylpiperidine.
What is the SMILES notation for 4-(4-fluoro-2-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methylsulfanylbenzene;1-methylsulfanylpiperidine?
The canonical SMILES for 4-(4-fluoro-2-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methylsulfanylbenzene;1-methylsulfanylpiperidine is CSN1CCCCC1.CSc1ccccc1.Cc1c(C(N)=O)cn2ncnc(Nc3ccc(F)cc3O)c12.
What is the InChIKey of 4-(4-fluoro-2-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methylsulfanylbenzene;1-methylsulfanylpiperidine?
The InChIKey is FFGLOMSCMLQJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O2.C7H8S.C6H13NS/c1-7-9(13(16)22)5-20-12(7)14(17-6-18-20)19-10-3-2-8(15)4-11(10)21;2*1-8-7-5-3-2-4-6-7/h2-6,21H,1H3,(H2,16,22)(H,17,18,19);2-6H,1H3;2-6H2,1H3.
What are the key properties of 4-(4-fluoro-2-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methylsulfanylbenzene;1-methylsulfanylpiperidine?
4-(4-fluoro-2-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methylsulfanylbenzene;1-methylsulfanylpiperidine has a molecular weight of 556.73 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methylsulfanylbenzene;1-methylsulfanylpiperidine is sourced from PubChem (CID 144864949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).