3-(3-hydroxypyrrolidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide

C24H23F3N8O2 — CID 145235970

IUPAC3-(3-hydroxypyrrolidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
SMILESO=C(CCN1CCC(O)C1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIInChI=1S/C24H23F3N8O2/c25-24(26,27)19-5-1-3-17(30-19)22-32-23(18-4-2-10-35(18)33-22)29-15-6-9-28-20(13-15)31-21(37)8-12-34-11-7-16(36)14-34/h1-6,9-10,13,16,36H,7-8,11-12,14H2,(H2,28,29,31,32,33,37)
InChIKeyVLUFUZQHCMRCRM-UHFFFAOYSA-N
MW512.50 g/mol
LogP3.34
Rot. Bonds7

About 3-(3-hydroxypyrrolidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide

3-(3-hydroxypyrrolidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide (PubChem CID 145235970) has the molecular formula C24H23F3N8O2 and a molecular weight of 512.50 g/mol. Its IUPAC name is 3-(3-hydroxypyrrolidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name3-(3-hydroxypyrrolidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
PubChem CID145235970
Molecular FormulaC24H23F3N8O2
Molecular Weight512.50 g/mol
Exact Mass512.19
IUPAC Name3-(3-hydroxypyrrolidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
SMILESO=C(CCN1CCC(O)C1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIInChI=1S/C24H23F3N8O2/c25-24(26,27)19-5-1-3-17(30-19)22-32-23(18-4-2-10-35(18)33-22)29-15-6-9-28-20(13-15)31-21(37)8-12-34-11-7-16(36)14-34/h1-6,9-10,13,16,36H,7-8,11-12,14H2,(H2,28,29,31,32,33,37)
InChIKeyVLUFUZQHCMRCRM-UHFFFAOYSA-N
XLogP3.34
TPSA120.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 11554196
3-ethyl-N5-methyl-N5-(1-methylpiperidin-4-yl)-N7-(pyrimidin-4-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 11720166
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CID 46830325
3-ethyl-1-(2-isopropoxyethyl)-5-(piperazin-1-yl)-N-(pyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 46887484
(3S,5R)-3,5-diamino-1-[3-[[2-(3-fluoro-2-pyridinyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]piperidin-4-ol
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3-[[(2R)-4-(pyridin-2-ylmethyl)morpholin-2-yl]methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
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N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]acetamide
CID 62706655
N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 62706814
CID 90183658
CID 90183658
US10336761, Example 309
CID 126484202
US10336761, Example 319
CID 126484293

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypyrrolidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
The IUPAC name of 3-(3-hydroxypyrrolidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide (CID 145235970) is 3-(3-hydroxypyrrolidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide.
What is the SMILES notation for 3-(3-hydroxypyrrolidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
The canonical SMILES for 3-(3-hydroxypyrrolidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide is O=C(CCN1CCC(O)C1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.
What is the InChIKey of 3-(3-hydroxypyrrolidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
The InChIKey is VLUFUZQHCMRCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O2/c25-24(26,27)19-5-1-3-17(30-19)22-32-23(18-4-2-10-35(18)33-22)29-15-6-9-28-20(13-15)31-21(37)8-12-34-11-7-16(36)14-34/h1-6,9-10,13,16,36H,7-8,11-12,14H2,(H2,28,29,31,32,33,37).
What are the key properties of 3-(3-hydroxypyrrolidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
3-(3-hydroxypyrrolidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide has a molecular weight of 512.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypyrrolidin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide is sourced from PubChem (CID 145235970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).