[(2S)-1-[4-[[1-(3,5-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C20H19F2N7O — CID 172540667

IUPAC[(2S)-1-[4-[[1-(3,5-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3cc(F)cc(F)c3)cn2)c2cccn2n1
InChIInChI=1S/C20H19F2N7O/c21-13-7-14(22)9-16(8-13)27-10-18(23-12-27)24-19-17-4-2-6-29(17)26-20(25-19)28-5-1-3-15(28)11-30/h2,4,6-10,12,15,30H,1,3,5,11H2,(H,24,25,26)/t15-/m0/s1
InChIKeyTYOTYCCRVKCRLT-HNNXBMFYSA-N
MW411.42 g/mol
LogP2.90
Rot. Bonds5

About [(2S)-1-[4-[[1-(3,5-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[[1-(3,5-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 172540667) has the molecular formula C20H19F2N7O and a molecular weight of 411.42 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(3,5-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[4-[[1-(3,5-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID172540667
Molecular FormulaC20H19F2N7O
Molecular Weight411.42 g/mol
Exact Mass411.16
IUPAC Name[(2S)-1-[4-[[1-(3,5-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3cc(F)cc(F)c3)cn2)c2cccn2n1
InChIInChI=1S/C20H19F2N7O/c21-13-7-14(22)9-16(8-13)27-10-18(23-12-27)24-19-17-4-2-6-29(17)26-20(25-19)28-5-1-3-15(28)11-30/h2,4,6-10,12,15,30H,1,3,5,11H2,(H,24,25,26)/t15-/m0/s1
InChIKeyTYOTYCCRVKCRLT-HNNXBMFYSA-N
XLogP2.90
TPSA83.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[4-[[1-(3,5-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)[1-(9-Isopropyl-6-phenylamino-9H-purin-2-yl)-pyrrolidin-2-yl]-methanol
CID 11792319
US10336761, Example 251
CID 126484204
US10336761, Example 232
CID 126484287
US10336761, Example 233
CID 126484455
2-[[6-fluoro-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]benzimidazol-2-yl]amino]ethanol
CID 168291685
[1-[6-[(6-Phenylimidazo[1,2-b]pyridazin-8-yl)amino]-2-pyridinyl]pyrrolidin-2-yl]methanol
CID 71525809
N-[(3S)-1-(3-ethylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
CID 90187535
1-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 90187630
1-(4-fluorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 90192077
US10336761, Example 273
CID 126484369
(S)-(1-(4-((1-(4-fluorophenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol
CID 137362700
((S)-1-(4-((1-(3-fluoro-5-((S)-2-(hydroxymethyl)pyrrolidin-1-yl)phenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol
CID 137363511

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[1-(3,5-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[4-[[1-(3,5-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 172540667) is [(2S)-1-[4-[[1-(3,5-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[4-[[1-(3,5-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[4-[[1-(3,5-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2cn(-c3cc(F)cc(F)c3)cn2)c2cccn2n1.
What is the InChIKey of [(2S)-1-[4-[[1-(3,5-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is TYOTYCCRVKCRLT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19F2N7O/c21-13-7-14(22)9-16(8-13)27-10-18(23-12-27)24-19-17-4-2-6-29(17)26-20(25-19)28-5-1-3-15(28)11-30/h2,4,6-10,12,15,30H,1,3,5,11H2,(H,24,25,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-[4-[[1-(3,5-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[[1-(3,5-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 411.42 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[1-(3,5-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 172540667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).