tert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate

C25H37FN10O3 — CID 140886481

IUPACtert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate
SMILESCCc1cnc2c(Nc3cn([C@@H]4CCN(C)C4)nc3OC)nc(N3C[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C3)nn12
InChIInChI=1S/C25H37FN10O3/c1-7-15-10-27-21-20(28-19-14-35(31-22(19)38-6)16-8-9-33(5)11-16)30-23(32-36(15)21)34-12-17(26)18(13-34)29-24(37)39-25(2,3)4/h10,14,16-18H,7-9,11-13H2,1-6H3,(H,29,37)(H,28,30,32)/t16-,17-,18-/m1/s1
InChIKeyAFURGMZWMITZOH-KZNAEPCWSA-N
MW544.64 g/mol
LogP2.56
Rot. Bonds7

About tert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate (PubChem CID 140886481) has the molecular formula C25H37FN10O3 and a molecular weight of 544.64 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate
PubChem CID140886481
Molecular FormulaC25H37FN10O3
Molecular Weight544.64 g/mol
Exact Mass544.30
IUPAC Nametert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate
SMILESCCc1cnc2c(Nc3cn([C@@H]4CCN(C)C4)nc3OC)nc(N3C[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C3)nn12
InChIInChI=1S/C25H37FN10O3/c1-7-15-10-27-21-20(28-19-14-35(31-22(19)38-6)16-8-9-33(5)11-16)30-23(32-36(15)21)34-12-17(26)18(13-34)29-24(37)39-25(2,3)4/h10,14,16-18H,7-9,11-13H2,1-6H3,(H,29,37)(H,28,30,32)/t16-,17-,18-/m1/s1
InChIKeyAFURGMZWMITZOH-KZNAEPCWSA-N
XLogP2.56
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-7-ethyl-N-[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 122690492
N-[(3R,4R)-1-[9-ethyl-6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073694
N-[1-[9-ethyl-6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 123823380
tert-butyl N-[5-[4-[[2-[(3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]pentyl]carbamate
CID 167457901
2-[(3S,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)-7-methylimidazo[2,1-f][1,2,4]triazin-4-amine
CID 135225992
N-[(3R,4R)-1-[6-[(1-ethyl-3-methoxypyrazol-4-yl)amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073630
N-[(3R,4S)-1-[6-[(1-ethyl-3-methoxypyrazol-4-yl)amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073635
N-[1-[7-methoxy-4-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidin-3-yl]prop-2-enamide
CID 135225981
tert-butyl N-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]carbamate
CID 167292263
N-[1-[3-(1-bicyclo[1.1.0]butanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-6-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide;ethane
CID 145187442
N-[(3R,4S)-4-fluoro-1-[6-[[5-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
CID 118073740
N-[1-[7-(1-bicyclo[1.1.1]pentanyl)-4-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide;N-[1-[3-chloro-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-6-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide;N-[1-[3-cyclopropyl-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyrazin-6-yl]-4-methylpyrrolidin-3-yl]prop-2-enamide;methane;N-[1-[8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]-4-methylpyrrolidin-3-yl]prop-2-enamide
CID 162194415

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate (CID 140886481) is tert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate is CCc1cnc2c(Nc3cn([C@@H]4CCN(C)C4)nc3OC)nc(N3C[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C3)nn12.
What is the InChIKey of tert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate?
The InChIKey is AFURGMZWMITZOH-KZNAEPCWSA-N. The full InChI is InChI=1S/C25H37FN10O3/c1-7-15-10-27-21-20(28-19-14-35(31-22(19)38-6)16-8-9-33(5)11-16)30-23(32-36(15)21)34-12-17(26)18(13-34)29-24(37)39-25(2,3)4/h10,14,16-18H,7-9,11-13H2,1-6H3,(H,29,37)(H,28,30,32)/t16-,17-,18-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate has a molecular weight of 544.64 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]carbamate is sourced from PubChem (CID 140886481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).