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

C23H25F2N7O4 — CID 142498077

IUPAC[(2S)-4,4-difluoro-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CC(F)(F)C[C@H]4CO)c4cccn4n3)c2)cc(OC)c1OC
InChIInChI=1S/C23H25F2N7O4/c1-34-17-7-14(8-18(35-2)20(17)36-3)30-10-19(26-13-30)27-22-28-21(16-5-4-6-32(16)29-22)31-12-23(24,25)9-15(31)11-33/h4-8,10,13,15,33H,9,11-12H2,1-3H3,(H,27,29)/t15-/m0/s1
InChIKeyXONSWJJLTPXFGS-HNNXBMFYSA-N
MW501.49 g/mol
LogP2.89
Rot. Bonds8

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

[(2S)-4,4-difluoro-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498077) has the molecular formula C23H25F2N7O4 and a molecular weight of 501.49 g/mol. Its IUPAC name is [(2S)-4,4-difluoro-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-4,4-difluoro-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID142498077
Molecular FormulaC23H25F2N7O4
Molecular Weight501.49 g/mol
Exact Mass501.19
IUPAC Name[(2S)-4,4-difluoro-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CC(F)(F)C[C@H]4CO)c4cccn4n3)c2)cc(OC)c1OC
InChIInChI=1S/C23H25F2N7O4/c1-34-17-7-14(8-18(35-2)20(17)36-3)30-10-19(26-13-30)27-22-28-21(16-5-4-6-32(16)29-22)31-12-23(24,25)9-15(31)11-33/h4-8,10,13,15,33H,9,11-12H2,1-3H3,(H,27,29)/t15-/m0/s1
InChIKeyXONSWJJLTPXFGS-HNNXBMFYSA-N
XLogP2.89
TPSA111.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.49
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4-difluoro-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-4,4-difluoro-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (CID 142498077) is [(2S)-4,4-difluoro-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-4,4-difluoro-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-4,4-difluoro-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CC(F)(F)C[C@H]4CO)c4cccn4n3)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-4,4-difluoro-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is XONSWJJLTPXFGS-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25F2N7O4/c1-34-17-7-14(8-18(35-2)20(17)36-3)30-10-19(26-13-30)27-22-28-21(16-5-4-6-32(16)29-22)31-12-23(24,25)9-15(31)11-33/h4-8,10,13,15,33H,9,11-12H2,1-3H3,(H,27,29)/t15-/m0/s1.
What are the key properties of [(2S)-4,4-difluoro-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-4,4-difluoro-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 501.49 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4-difluoro-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).