1-[(3S,4R)-3-fluoro-4-[[5-[3-(5-fluoropent-1-en-2-yl)-3,4-dihydropyrido[3,2-c]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone

C26H31F2N9O — CID 178000911

IUPAC1-[(3S,4R)-3-fluoro-4-[[5-[3-(5-fluoropent-1-en-2-yl)-3,4-dihydropyrido[3,2-c]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
SMILESC=C(CCCF)C1Cc2nc(-c3ccn4nc(N[C@@H]5CCN(C(C)=O)C[C@@H]5F)nc(NC)c34)ccc2N=N1
InChIInChI=1S/C26H31F2N9O/c1-15(5-4-10-27)22-13-23-21(33-34-22)7-6-19(30-23)17-8-12-37-24(17)25(29-3)32-26(35-37)31-20-9-11-36(16(2)38)14-18(20)28/h6-8,12,18,20,22H,1,4-5,9-11,13-14H2,2-3H3,(H2,29,31,32,35)/t18-,20+,22?/m0/s1
InChIKeyWAVIDAKVQUZKOI-RUYIAYPLSA-N
MW523.59 g/mol
LogP4.52
Rot. Bonds8

About 1-[(3S,4R)-3-fluoro-4-[[5-[3-(5-fluoropent-1-en-2-yl)-3,4-dihydropyrido[3,2-c]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone

1-[(3S,4R)-3-fluoro-4-[[5-[3-(5-fluoropent-1-en-2-yl)-3,4-dihydropyrido[3,2-c]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 178000911) has the molecular formula C26H31F2N9O and a molecular weight of 523.59 g/mol. Its IUPAC name is 1-[(3S,4R)-3-fluoro-4-[[5-[3-(5-fluoropent-1-en-2-yl)-3,4-dihydropyrido[3,2-c]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-fluoro-4-[[5-[3-(5-fluoropent-1-en-2-yl)-3,4-dihydropyrido[3,2-c]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
PubChem CID178000911
Molecular FormulaC26H31F2N9O
Molecular Weight523.59 g/mol
Exact Mass523.26
IUPAC Name1-[(3S,4R)-3-fluoro-4-[[5-[3-(5-fluoropent-1-en-2-yl)-3,4-dihydropyrido[3,2-c]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
SMILESC=C(CCCF)C1Cc2nc(-c3ccn4nc(N[C@@H]5CCN(C(C)=O)C[C@@H]5F)nc(NC)c34)ccc2N=N1
InChIInChI=1S/C26H31F2N9O/c1-15(5-4-10-27)22-13-23-21(33-34-22)7-6-19(30-23)17-8-12-37-24(17)25(29-3)32-26(35-37)31-20-9-11-36(16(2)38)14-18(20)28/h6-8,12,18,20,22H,1,4-5,9-11,13-14H2,2-3H3,(H2,29,31,32,35)/t18-,20+,22?/m0/s1
InChIKeyWAVIDAKVQUZKOI-RUYIAYPLSA-N
XLogP4.52
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(3S,4R)-3-fluoro-4-[[5-[3-(5-fluoropent-1-en-2-yl)-3,4-dihydropyrido[3,2-c]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3R,4S)-3-fluoro-4-[[4-(methylamino)-5-[3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
CID 171551695
1,3-difluoro-2-methylpropane;1-[3-fluoro-4-[[4-(methylamino)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
CID 178001363
5-[3-(1,3-difluoropropan-2-yl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001351
1-[4-[[4-(methylamino)-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
CID 171551474
2-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-N-methyl-5-pyrido[2,3-b]pyrazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551011
5-[3-(3-fluoropropyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methyl-2-N-[(3R,4S)-3-methyl-1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178000687
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(3S,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733703
1-[3,3-difluoro-4-[[4-(methylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone;1,2-difluoropropane;ethane
CID 178001072
CID 171551406
CID 171551406
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-N-[(3R,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551483
1-[(3R,4S)-4-[[5-(5H-1-benzazepin-7-yl)-4-(difluoromethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone
CID 170641837
1-(3,3-difluoro-4-methylpiperidin-1-yl)ethanone;5-[3-(3,3-difluoropropyl)triazolo[4,5-b]pyridin-5-yl]-2-N,4-N-dimethylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001088

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-fluoro-4-[[5-[3-(5-fluoropent-1-en-2-yl)-3,4-dihydropyrido[3,2-c]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-3-fluoro-4-[[5-[3-(5-fluoropent-1-en-2-yl)-3,4-dihydropyrido[3,2-c]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone (CID 178000911) is 1-[(3S,4R)-3-fluoro-4-[[5-[3-(5-fluoropent-1-en-2-yl)-3,4-dihydropyrido[3,2-c]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-fluoro-4-[[5-[3-(5-fluoropent-1-en-2-yl)-3,4-dihydropyrido[3,2-c]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-3-fluoro-4-[[5-[3-(5-fluoropent-1-en-2-yl)-3,4-dihydropyrido[3,2-c]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone is C=C(CCCF)C1Cc2nc(-c3ccn4nc(N[C@@H]5CCN(C(C)=O)C[C@@H]5F)nc(NC)c34)ccc2N=N1.
What is the InChIKey of 1-[(3S,4R)-3-fluoro-4-[[5-[3-(5-fluoropent-1-en-2-yl)-3,4-dihydropyrido[3,2-c]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is WAVIDAKVQUZKOI-RUYIAYPLSA-N. The full InChI is InChI=1S/C26H31F2N9O/c1-15(5-4-10-27)22-13-23-21(33-34-22)7-6-19(30-23)17-8-12-37-24(17)25(29-3)32-26(35-37)31-20-9-11-36(16(2)38)14-18(20)28/h6-8,12,18,20,22H,1,4-5,9-11,13-14H2,2-3H3,(H2,29,31,32,35)/t18-,20+,22?/m0/s1.
What are the key properties of 1-[(3S,4R)-3-fluoro-4-[[5-[3-(5-fluoropent-1-en-2-yl)-3,4-dihydropyrido[3,2-c]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?
1-[(3S,4R)-3-fluoro-4-[[5-[3-(5-fluoropent-1-en-2-yl)-3,4-dihydropyrido[3,2-c]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 523.59 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-fluoro-4-[[5-[3-(5-fluoropent-1-en-2-yl)-3,4-dihydropyrido[3,2-c]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 178000911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).