N-[(3-fluoro-2-pyridinyl)methyl]-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C25H21FN6O3S — CID 118124090

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1ncc(-c2nc(NCc3ncccc3F)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O
InChIInChI=1S/C25H21FN6O3S/c1-35-25-21(36(2,33)34)13-17(14-29-25)23-30-24(28-15-20-19(26)9-6-11-27-20)22-18(10-12-32(22)31-23)16-7-4-3-5-8-16/h3-14H,15H2,1-2H3,(H,28,30,31)
InChIKeyZUDLMBVOVBOPEG-UHFFFAOYSA-N
MW504.55 g/mol
LogP4.02
Rot. Bonds7

About N-[(3-fluoro-2-pyridinyl)methyl]-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine

N-[(3-fluoro-2-pyridinyl)methyl]-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 118124090) has the molecular formula C25H21FN6O3S and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[(3-fluoro-2-pyridinyl)methyl]-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID118124090
Molecular FormulaC25H21FN6O3S
Molecular Weight504.55 g/mol
Exact Mass504.14
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1ncc(-c2nc(NCc3ncccc3F)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O
InChIInChI=1S/C25H21FN6O3S/c1-35-25-21(36(2,33)34)13-17(14-29-25)23-30-24(28-15-20-19(26)9-6-11-27-20)22-18(10-12-32(22)31-23)16-7-4-3-5-8-16/h3-14H,15H2,1-2H3,(H,28,30,31)
InChIKeyZUDLMBVOVBOPEG-UHFFFAOYSA-N
XLogP4.02
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 118124090) is N-[(3-fluoro-2-pyridinyl)methyl]-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine is COc1ncc(-c2nc(NCc3ncccc3F)c3c(-c4ccccc4)ccn3n2)cc1S(C)(=O)=O.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is ZUDLMBVOVBOPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O3S/c1-35-25-21(36(2,33)34)13-17(14-29-25)23-30-24(28-15-20-19(26)9-6-11-27-20)22-18(10-12-32(22)31-23)16-7-4-3-5-8-16/h3-14H,15H2,1-2H3,(H,28,30,31).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[(3-fluoro-2-pyridinyl)methyl]-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 504.55 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 118124090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).