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

C20H19F2N7O — CID 142497922

IUPAC[(2S)-1-[4-[[1-(3,4-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc(F)c(F)c3)cn2)c2cccn2n1
InChIInChI=1S/C20H19F2N7O/c21-15-6-5-13(9-16(15)22)27-10-18(23-12-27)24-19-17-4-2-8-29(17)26-20(25-19)28-7-1-3-14(28)11-30/h2,4-6,8-10,12,14,30H,1,3,7,11H2,(H,24,25,26)/t14-/m0/s1
InChIKeyOMZBIZBRMZLTLV-AWEZNQCLSA-N
MW411.42 g/mol
LogP2.90
Rot. Bonds5

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

[(2S)-1-[4-[[1-(3,4-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142497922) has the molecular formula C20H19F2N7O and a molecular weight of 411.42 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(3,4-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-(3,4-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID142497922
Molecular FormulaC20H19F2N7O
Molecular Weight411.42 g/mol
Exact Mass411.16
IUPAC Name[(2S)-1-[4-[[1-(3,4-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc(F)c(F)c3)cn2)c2cccn2n1
InChIInChI=1S/C20H19F2N7O/c21-15-6-5-13(9-16(15)22)27-10-18(23-12-27)24-19-17-4-2-8-29(17)26-20(25-19)28-7-1-3-14(28)11-30/h2,4-6,8-10,12,14,30H,1,3,7,11H2,(H,24,25,26)/t14-/m0/s1
InChIKeyOMZBIZBRMZLTLV-AWEZNQCLSA-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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[1-(3,4-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-(3,4-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 142497922) is [(2S)-1-[4-[[1-(3,4-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-(3,4-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-(3,4-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(-c3ccc(F)c(F)c3)cn2)c2cccn2n1.
What is the InChIKey of [(2S)-1-[4-[[1-(3,4-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is OMZBIZBRMZLTLV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19F2N7O/c21-15-6-5-13(9-16(15)22)27-10-18(23-12-27)24-19-17-4-2-8-29(17)26-20(25-19)28-7-1-3-14(28)11-30/h2,4-6,8-10,12,14,30H,1,3,7,11H2,(H,24,25,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-[4-[[1-(3,4-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[[1-(3,4-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-(3,4-difluorophenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142497922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).