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

C21H22N8O2S — CID 58277732

IUPAC1-[(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
SMILESO=C(Cc1nccs1)[C@@H]1CCCN1c1nc(Nc2cc(C3(O)CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C21H22N8O2S/c30-15(11-18-22-7-10-32-18)13-3-1-8-28(13)20-24-19(14-4-2-9-29(14)27-20)23-17-12-16(25-26-17)21(31)5-6-21/h2,4,7,9-10,12-13,31H,1,3,5-6,8,11H2,(H2,23,24,25,26,27)/t13-/m0/s1
InChIKeyBSHUVAHDAKVKBR-ZDUSSCGKSA-N
MW450.53 g/mol
LogP2.41
Rot. Bonds7

About 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

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 (PubChem CID 58277732) has the molecular formula C21H22N8O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID58277732
Molecular FormulaC21H22N8O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name1-[(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
SMILESO=C(Cc1nccs1)[C@@H]1CCCN1c1nc(Nc2cc(C3(O)CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C21H22N8O2S/c30-15(11-18-22-7-10-32-18)13-3-1-8-28(13)20-24-19(14-4-2-9-29(14)27-20)23-17-12-16(25-26-17)21(31)5-6-21/h2,4,7,9-10,12-13,31H,1,3,5-6,8,11H2,(H2,23,24,25,26,27)/t13-/m0/s1
InChIKeyBSHUVAHDAKVKBR-ZDUSSCGKSA-N
XLogP2.41
TPSA124.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 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
(2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid
CID 66971752
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
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
[(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-cyclopropyl-3-[[2-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide
CID 24824686
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2-methylpyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 78030389
(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
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-[4-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenylethanone
CID 53316998
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1nccs1)[C@@H]1CCCN1c1nc(Nc2cc(C3(O)CC3)[nH]n2)c2cccn2n1.
What is the InChIKey of 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?
The InChIKey is BSHUVAHDAKVKBR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N8O2S/c30-15(11-18-22-7-10-32-18)13-3-1-8-28(13)20-24-19(14-4-2-9-29(14)27-20)23-17-12-16(25-26-17)21(31)5-6-21/h2,4,7,9-10,12-13,31H,1,3,5-6,8,11H2,(H2,23,24,25,26,27)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.53 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58277732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).