[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C23H21FN8O — CID 137363580

IUPAC[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccnc4c(F)cccc34)cn2)c2cccn2n1
InChIInChI=1S/C23H21FN8O/c24-17-6-1-5-16-18(8-9-25-21(16)17)30-12-20(26-14-30)27-22-19-7-3-11-32(19)29-23(28-22)31-10-2-4-15(31)13-33/h1,3,5-9,11-12,14-15,33H,2,4,10,13H2,(H,27,28,29)/t15-/m0/s1
InChIKeyBRKYVQWVXDCSJD-HNNXBMFYSA-N
MW444.47 g/mol
LogP3.31
Rot. Bonds5

About [(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363580) has the molecular formula C23H21FN8O and a molecular weight of 444.47 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(8-fluoroquinolin-4-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-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137363580
Molecular FormulaC23H21FN8O
Molecular Weight444.47 g/mol
Exact Mass444.18
IUPAC Name[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccnc4c(F)cccc34)cn2)c2cccn2n1
InChIInChI=1S/C23H21FN8O/c24-17-6-1-5-16-18(8-9-25-21(16)17)30-12-20(26-14-30)27-22-19-7-3-11-32(19)29-23(28-22)31-10-2-4-15(31)13-33/h1,3,5-9,11-12,14-15,33H,2,4,10,13H2,(H,27,28,29)/t15-/m0/s1
InChIKeyBRKYVQWVXDCSJD-HNNXBMFYSA-N
XLogP3.31
TPSA96.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[4-[[1-(8-fluoroquinolin-4-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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Related Compounds

CID 17754438
CID 17754438
CID 59341978
CID 59341978
CID 134694986
CID 134694986
CID 137645348
CID 137645348
CID 141456400
CID 141456400
CID 155190269
CID 155190269
CID 122179432
CID 122179432
CID 134146922
CID 134146922
CID 137636295
CID 137636295
CID 137640271
CID 137640271
CID 137661996
CID 137661996
CID 9954156
CID 9954156

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[1-(8-fluoroquinolin-4-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-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 137363580) is [(2S)-1-[4-[[1-(8-fluoroquinolin-4-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-(8-fluoroquinolin-4-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-(8-fluoroquinolin-4-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(-c3ccnc4c(F)cccc34)cn2)c2cccn2n1.
What is the InChIKey of [(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is BRKYVQWVXDCSJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21FN8O/c24-17-6-1-5-16-18(8-9-25-21(16)17)30-12-20(26-14-30)27-22-19-7-3-11-32(19)29-23(28-22)31-10-2-4-15(31)13-33/h1,3,5-9,11-12,14-15,33H,2,4,10,13H2,(H,27,28,29)/t15-/m0/s1.
What are the key properties of [(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 444.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[1-(8-fluoroquinolin-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).