2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide

C27H27F3N6O4S — CID 86761892

IUPAC2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide
SMILESCOc1cc(C2(NC(=O)C(F)(F)F)CCC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIInChI=1S/C27H27F3N6O4S/c1-35(41(3,38)39)21-8-5-4-7-19(21)22-12-10-18-16-31-25(34-36(18)22)32-20-11-9-17(15-23(20)40-2)26(13-6-14-26)33-24(37)27(28,29)30/h4-5,7-12,15-16H,6,13-14H2,1-3H3,(H,32,34)(H,33,37)
InChIKeySOHZYPMGZFCKMZ-UHFFFAOYSA-N
MW588.61 g/mol
LogP4.60
Rot. Bonds8

About 2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide

2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide (PubChem CID 86761892) has the molecular formula C27H27F3N6O4S and a molecular weight of 588.61 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide
PubChem CID86761892
Molecular FormulaC27H27F3N6O4S
Molecular Weight588.61 g/mol
Exact Mass588.18
IUPAC Name2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide
SMILESCOc1cc(C2(NC(=O)C(F)(F)F)CCC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIInChI=1S/C27H27F3N6O4S/c1-35(41(3,38)39)21-8-5-4-7-19(21)22-12-10-18-16-31-25(34-36(18)22)32-20-11-9-17(15-23(20)40-2)26(13-6-14-26)33-24(37)27(28,29)30/h4-5,7-12,15-16H,6,13-14H2,1-3H3,(H,32,34)(H,33,37)
InChIKeySOHZYPMGZFCKMZ-UHFFFAOYSA-N
XLogP4.60
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.61
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide with MolForge

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Related Compounds

N-[2-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 66711604
N-[2-[2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 66711562
N-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 54578550
N-[2-[2-[2,5-difluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;2,2,2-trifluoroacetic acid
CID 56945960
N-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;2,2,2-trifluoroacetic acid
CID 66711797
N-[2-[2-[(1-acetyl-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 66711893
1-(2-fluoroethyl)-4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidine-3,4-diol
CID 87394487
N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 67434474
N-[2-[2-[5-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methylsulfanylanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 66711420
N-methyl-N-[2-[2-(4-pyridin-3-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
CID 66712230
1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 66711408
N-[2-[2-(2-methoxy-4-piperidin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 67438066

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide (CID 86761892) is 2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide is COc1cc(C2(NC(=O)C(F)(F)F)CCC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1.
What is the InChIKey of 2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide?
The InChIKey is SOHZYPMGZFCKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O4S/c1-35(41(3,38)39)21-8-5-4-7-19(21)22-12-10-18-16-31-25(34-36(18)22)32-20-11-9-17(15-23(20)40-2)26(13-6-14-26)33-24(37)27(28,29)30/h4-5,7-12,15-16H,6,13-14H2,1-3H3,(H,32,34)(H,33,37).
What are the key properties of 2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide?
2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide has a molecular weight of 588.61 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]cyclobutyl]acetamide is sourced from PubChem (CID 86761892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).