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

C25H29FN8O2 — CID 137363511

IUPAC[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1cc(F)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1
InChIInChI=1S/C25H29FN8O2/c26-17-10-20(12-21(11-17)32-7-1-4-18(32)14-35)31-13-23(27-16-31)28-24-22-6-3-9-34(22)30-25(29-24)33-8-2-5-19(33)15-36/h3,6,9-13,16,18-19,35-36H,1-2,4-5,7-8,14-15H2,(H,28,29,30)/t18-,19-/m0/s1
InChIKeyPIICXCCLYRFSIX-OALUTQOASA-N
MW492.56 g/mol
LogP2.72
Rot. Bonds7

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

[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]methanol (PubChem CID 137363511) has the molecular formula C25H29FN8O2 and a molecular weight of 492.56 g/mol. Its IUPAC name is [(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]methanol
PubChem CID137363511
Molecular FormulaC25H29FN8O2
Molecular Weight492.56 g/mol
Exact Mass492.24
IUPAC Name[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1cc(F)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1
InChIInChI=1S/C25H29FN8O2/c26-17-10-20(12-21(11-17)32-7-1-4-18(32)14-35)31-13-23(27-16-31)28-24-22-6-3-9-34(22)30-25(29-24)33-8-2-5-19(33)15-36/h3,6,9-13,16,18-19,35-36H,1-2,4-5,7-8,14-15H2,(H,28,29,30)/t18-,19-/m0/s1
InChIKeyPIICXCCLYRFSIX-OALUTQOASA-N
XLogP2.72
TPSA106.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]methanol (CID 137363511) is [(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1cc(F)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.
What is the InChIKey of [(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]methanol?
The InChIKey is PIICXCCLYRFSIX-OALUTQOASA-N. The full InChI is InChI=1S/C25H29FN8O2/c26-17-10-20(12-21(11-17)32-7-1-4-18(32)14-35)31-13-23(27-16-31)28-24-22-6-3-9-34(22)30-25(29-24)33-8-2-5-19(33)15-36/h3,6,9-13,16,18-19,35-36H,1-2,4-5,7-8,14-15H2,(H,28,29,30)/t18-,19-/m0/s1.
What are the key properties of [(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]methanol has a molecular weight of 492.56 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).