2-(5-chloro-1,3-thiazol-2-yl)-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]ethanone

C22H23ClN8OS — CID 58277740

IUPAC2-(5-chloro-1,3-thiazol-2-yl)-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]ethanone
SMILESC[C@@]1(C(=O)Cc2ncc(Cl)s2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C22H23ClN8OS/c1-22(16(32)11-19-24-12-17(23)33-19)7-3-8-30(22)21-26-20(15-4-2-9-31(15)29-21)25-18-10-14(27-28-18)13-5-6-13/h2,4,9-10,12-13H,3,5-8,11H2,1H3,(H2,25,26,27,28,29)/t22-/m0/s1
InChIKeyAVQAGNWLLTVALK-QFIPXVFZSA-N
MW483.00 g/mol
LogP4.35
Rot. Bonds7

About 2-(5-chloro-1,3-thiazol-2-yl)-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]ethanone

2-(5-chloro-1,3-thiazol-2-yl)-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]ethanone (PubChem CID 58277740) has the molecular formula C22H23ClN8OS and a molecular weight of 483.00 g/mol. Its IUPAC name is 2-(5-chloro-1,3-thiazol-2-yl)-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]ethanone.

Molecular Properties

Compound Name2-(5-chloro-1,3-thiazol-2-yl)-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]ethanone
PubChem CID58277740
Molecular FormulaC22H23ClN8OS
Molecular Weight483.00 g/mol
Exact Mass482.14
IUPAC Name2-(5-chloro-1,3-thiazol-2-yl)-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]ethanone
SMILESC[C@@]1(C(=O)Cc2ncc(Cl)s2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C22H23ClN8OS/c1-22(16(32)11-19-24-12-17(23)33-19)7-3-8-30(22)21-26-20(15-4-2-9-31(15)29-21)25-18-10-14(27-28-18)13-5-6-13/h2,4,9-10,12-13H,3,5-8,11H2,1H3,(H2,25,26,27,28,29)/t22-/m0/s1
InChIKeyAVQAGNWLLTVALK-QFIPXVFZSA-N
XLogP4.35
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.00
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(5-chloro-1,3-thiazol-2-yl)-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]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]-2-methylpyrrolidin-2-yl]-2-(2,6-dichloro-3-pyridinyl)ethanone
CID 58277607
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-(5-methyl-1H-pyrazol-3-yl)ethanone
CID 58277682
2-(3-cyclopropyl-1-methylpyrazol-5-yl)-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]ethanone
CID 58277598
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-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 161379547
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-(2-ethylpyrazol-3-yl)ethanone
CID 147430472
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
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 24785537
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-2-methylpyrrolidine-2-carboxamide
CID 24785538
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,2-dimethylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-(1,3,4-thiadiazol-2-yl)acetaldehyde
CID 123341732
3-[[2-[(2S)-2-[2-(6-amino-3-pyridinyl)acetyl]-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide
CID 58277746
(2S)-2-methyl-1-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
CID 90243337
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58095931

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-thiazol-2-yl)-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]ethanone?
The IUPAC name of 2-(5-chloro-1,3-thiazol-2-yl)-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]ethanone (CID 58277740) is 2-(5-chloro-1,3-thiazol-2-yl)-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]ethanone.
What is the SMILES notation for 2-(5-chloro-1,3-thiazol-2-yl)-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]ethanone?
The canonical SMILES for 2-(5-chloro-1,3-thiazol-2-yl)-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]ethanone is C[C@@]1(C(=O)Cc2ncc(Cl)s2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.
What is the InChIKey of 2-(5-chloro-1,3-thiazol-2-yl)-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]ethanone?
The InChIKey is AVQAGNWLLTVALK-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23ClN8OS/c1-22(16(32)11-19-24-12-17(23)33-19)7-3-8-30(22)21-26-20(15-4-2-9-31(15)29-21)25-18-10-14(27-28-18)13-5-6-13/h2,4,9-10,12-13H,3,5-8,11H2,1H3,(H2,25,26,27,28,29)/t22-/m0/s1.
What are the key properties of 2-(5-chloro-1,3-thiazol-2-yl)-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]ethanone?
2-(5-chloro-1,3-thiazol-2-yl)-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]ethanone has a molecular weight of 483.00 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-thiazol-2-yl)-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]ethanone is sourced from PubChem (CID 58277740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).