[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone

C23H23F3N8O — CID 58494360

IUPAC[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(C(=O)N4CCN(C)CC4)cc23)n[nH]1
InChIInChI=1S/C23H23F3N8O/c1-14-11-19(30-29-14)27-20-18-12-15(21(35)33-9-7-32(2)8-10-33)13-34(18)31-22(28-20)23(25,26)16-3-5-17(24)6-4-16/h3-6,11-13H,7-10H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyRDNKFRJOLCSPRP-UHFFFAOYSA-N
MW484.49 g/mol
LogP3.17
Rot. Bonds5

About [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone

[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 58494360) has the molecular formula C23H23F3N8O and a molecular weight of 484.49 g/mol. Its IUPAC name is [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID58494360
Molecular FormulaC23H23F3N8O
Molecular Weight484.49 g/mol
Exact Mass484.19
IUPAC Name[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(C(=O)N4CCN(C)CC4)cc23)n[nH]1
InChIInChI=1S/C23H23F3N8O/c1-14-11-19(30-29-14)27-20-18-12-15(21(35)33-9-7-32(2)8-10-33)13-34(18)31-22(28-20)23(25,26)16-3-5-17(24)6-4-16/h3-6,11-13H,7-10H2,1-2H3,(H2,27,28,29,30,31)
InChIKeyRDNKFRJOLCSPRP-UHFFFAOYSA-N
XLogP3.17
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(methylsulfonylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44622120
2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58494441
N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(4,4-difluoropiperidin-1-yl)ethanesulfonamide
CID 58494456
5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 56941396
2-[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(4-fluorophenyl)ethanol
CID 91006465
5-[difluoro-(4-fluorophenyl)methyl]-2-N-methyl-7-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
CID 56941545
[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 58532823
(4-methoxyphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 58532719
5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 68954806
2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide
CID 66985008
2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 58532752
[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-(1,3-oxazol-2-yl)methanone
CID 58532762

Frequently Asked Questions

What is the IUPAC name of [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 58494360) is [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone is Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(C(=O)N4CCN(C)CC4)cc23)n[nH]1.
What is the InChIKey of [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RDNKFRJOLCSPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N8O/c1-14-11-19(30-29-14)27-20-18-12-15(21(35)33-9-7-32(2)8-10-33)13-34(18)31-22(28-20)23(25,26)16-3-5-17(24)6-4-16/h3-6,11-13H,7-10H2,1-2H3,(H2,27,28,29,30,31).
What are the key properties of [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone?
[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 484.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 58494360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).