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

C21H19F2N7O3 — CID 137363150

IUPAC[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OC(F)(F)O4)cn2)c2cccn2n1
InChIInChI=1S/C21H19F2N7O3/c22-21(23)32-16-6-5-13(9-17(16)33-21)28-10-18(24-12-28)25-19-15-4-2-8-30(15)27-20(26-19)29-7-1-3-14(29)11-31/h2,4-6,8-10,12,14,31H,1,3,7,11H2,(H,25,26,27)/t14-/m0/s1
InChIKeyDZQHPEJWBYMOQT-AWEZNQCLSA-N
MW455.43 g/mol
LogP2.94
Rot. Bonds5

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

[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363150) has the molecular formula C21H19F2N7O3 and a molecular weight of 455.43 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)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-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137363150
Molecular FormulaC21H19F2N7O3
Molecular Weight455.43 g/mol
Exact Mass455.15
IUPAC Name[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OC(F)(F)O4)cn2)c2cccn2n1
InChIInChI=1S/C21H19F2N7O3/c22-21(23)32-16-6-5-13(9-17(16)33-21)28-10-18(24-12-28)25-19-15-4-2-8-30(15)27-20(26-19)29-7-1-3-14(29)11-31/h2,4-6,8-10,12,14,31H,1,3,7,11H2,(H,25,26,27)/t14-/m0/s1
InChIKeyDZQHPEJWBYMOQT-AWEZNQCLSA-N
XLogP2.94
TPSA101.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)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-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 137363150) is [(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)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-(2,2-difluoro-1,3-benzodioxol-5-yl)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-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc4c(c3)OC(F)(F)O4)cn2)c2cccn2n1.
What is the InChIKey of [(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is DZQHPEJWBYMOQT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19F2N7O3/c22-21(23)32-16-6-5-13(9-17(16)33-21)28-10-18(24-12-28)25-19-15-4-2-8-30(15)27-20(26-19)29-7-1-3-14(29)11-31/h2,4-6,8-10,12,14,31H,1,3,7,11H2,(H,25,26,27)/t14-/m0/s1.
What are the key properties of [(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 455.43 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).