1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone

C25H31F3N8O — CID 58277689

IUPAC1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone
SMILESO=C(CC1CCCN(CC(F)(F)F)C1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C25H31F3N8O/c26-25(27,28)15-34-9-1-4-16(14-34)12-21(37)19-5-2-10-35(19)24-30-23(20-6-3-11-36(20)33-24)29-22-13-18(31-32-22)17-7-8-17/h3,6,11,13,16-17,19H,1-2,4-5,7-10,12,14-15H2,(H2,29,30,31,32,33)/t16?,19-/m0/s1
InChIKeyYHDAYOIYHKEEJU-CVMIBEPCSA-N
MW516.57 g/mol
LogP4.28
Rot. Bonds8

About 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone

1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone (PubChem CID 58277689) has the molecular formula C25H31F3N8O and a molecular weight of 516.57 g/mol. Its IUPAC name is 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone
PubChem CID58277689
Molecular FormulaC25H31F3N8O
Molecular Weight516.57 g/mol
Exact Mass516.26
IUPAC Name1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone
SMILESO=C(CC1CCCN(CC(F)(F)F)C1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C25H31F3N8O/c26-25(27,28)15-34-9-1-4-16(14-34)12-21(37)19-5-2-10-35(19)24-30-23(20-6-3-11-36(20)33-24)29-22-13-18(31-32-22)17-7-8-17/h3,6,11,13,16-17,19H,1-2,4-5,7-10,12,14-15H2,(H2,29,30,31,32,33)/t16?,19-/m0/s1
InChIKeyYHDAYOIYHKEEJU-CVMIBEPCSA-N
XLogP4.28
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone with MolForge

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Related Compounds

1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(oxan-4-yl)ethanone
CID 58277599
2-[4-(cyclopropylmethylamino)cyclohexyl]-1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]ethanone
CID 58277670
[(3R)-3-aminopyrrolidin-1-yl]-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone
CID 71137948
N-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
CID 163729061
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2-methylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 78030389
1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-[1-(oxan-4-yl)piperidin-3-yl]pyrrolidine-2-carboxamide
CID 76590918
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58095931
N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperidin-4-yl]-3-piperidin-1-ylpropanamide
CID 68841525
1-[(2S)-1-[4-[(1-ethylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-piperidin-3-ylethanone
CID 58277717
1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methylpyrrolidin-2-yl]-2-piperidin-3-ylethanone
CID 58277678
acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate
CID 143606516
1-[(2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(1,3-thiazol-2-yl)ethanone
CID 58277732

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone?
The IUPAC name of 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone (CID 58277689) is 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone.
What is the SMILES notation for 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone?
The canonical SMILES for 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone is O=C(CC1CCCN(CC(F)(F)F)C1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.
What is the InChIKey of 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone?
The InChIKey is YHDAYOIYHKEEJU-CVMIBEPCSA-N. The full InChI is InChI=1S/C25H31F3N8O/c26-25(27,28)15-34-9-1-4-16(14-34)12-21(37)19-5-2-10-35(19)24-30-23(20-6-3-11-36(20)33-24)29-22-13-18(31-32-22)17-7-8-17/h3,6,11,13,16-17,19H,1-2,4-5,7-10,12,14-15H2,(H2,29,30,31,32,33)/t16?,19-/m0/s1.
What are the key properties of 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone?
1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone has a molecular weight of 516.57 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone is sourced from PubChem (CID 58277689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).