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

C24H23F3N6O2 — CID 170641837

IUPAC1-[(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
SMILESCC(=O)N1CC[C@H](Nc2nc(OC(F)F)c3c(-c4ccc5c(c4)CC=CC=N5)ccn3n2)[C@H](F)C1
InChIInChI=1S/C24H23F3N6O2/c1-14(34)32-10-8-20(18(25)13-32)29-24-30-22(35-23(26)27)21-17(7-11-33(21)31-24)15-5-6-19-16(12-15)4-2-3-9-28-19/h2-3,5-7,9,11-12,18,20,23H,4,8,10,13H2,1H3,(H,29,31)/t18-,20+/m1/s1
InChIKeyNJTDUBNLHZMYEF-QUCCMNQESA-N
MW484.48 g/mol
LogP4.18
Rot. Bonds5

About 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

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 (PubChem CID 170641837) has the molecular formula C24H23F3N6O2 and a molecular weight of 484.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID170641837
Molecular FormulaC24H23F3N6O2
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC Name1-[(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
SMILESCC(=O)N1CC[C@H](Nc2nc(OC(F)F)c3c(-c4ccc5c(c4)CC=CC=N5)ccn3n2)[C@H](F)C1
InChIInChI=1S/C24H23F3N6O2/c1-14(34)32-10-8-20(18(25)13-32)29-24-30-22(35-23(26)27)21-17(7-11-33(21)31-24)15-5-6-19-16(12-15)4-2-3-9-28-19/h2-3,5-7,9,11-12,18,20,23H,4,8,10,13H2,1H3,(H,29,31)/t18-,20+/m1/s1
InChIKeyNJTDUBNLHZMYEF-QUCCMNQESA-N
XLogP4.18
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1-[(3R,4S)-3-fluoro-4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
CID 170643058
4-(difluoromethoxy)-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642423
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
1-[(3S,4R)-3-fluoro-4-[[4-methoxy-5-(3-propan-2-ylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone
CID 170642213
1-[(3S,4R)-3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone
CID 170657331
1-[(3S,4R)-4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-prop-1-en-2-ylpiperidin-1-yl]ethanone
CID 170642439
5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642696
1-[(3R,4S)-4-[[5-[4-diazenyl-3-(3,3-difluoropropylamino)phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone
CID 176803888
1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone
CID 170641792
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
1-[(3S)-3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone
CID 170642437
curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642354

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CC[C@H](Nc2nc(OC(F)F)c3c(-c4ccc5c(c4)CC=CC=N5)ccn3n2)[C@H](F)C1.
What is the InChIKey of 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?
The InChIKey is NJTDUBNLHZMYEF-QUCCMNQESA-N. The full InChI is InChI=1S/C24H23F3N6O2/c1-14(34)32-10-8-20(18(25)13-32)29-24-30-22(35-23(26)27)21-17(7-11-33(21)31-24)15-5-6-19-16(12-15)4-2-3-9-28-19/h2-3,5-7,9,11-12,18,20,23H,4,8,10,13H2,1H3,(H,29,31)/t18-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 484.48 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170641837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).