(3R)-6-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol

C17H14F2N4O2 — CID 134387325

IUPAC(3R)-6-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
SMILESO[C@@H]1CCn2c1nc1cc(F)c(-c3cnc(C4(F)COC4)nc3)cc12
InChIInChI=1S/C17H14F2N4O2/c18-11-4-12-13(23-2-1-14(24)15(23)22-12)3-10(11)9-5-20-16(21-6-9)17(19)7-25-8-17/h3-6,14,24H,1-2,7-8H2/t14-/m1/s1
InChIKeyJTFVAHACTFFGTE-CQSZACIVSA-N
MW344.32 g/mol
LogP2.26
Rot. Bonds2

About (3R)-6-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol

(3R)-6-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol (PubChem CID 134387325) has the molecular formula C17H14F2N4O2 and a molecular weight of 344.32 g/mol. Its IUPAC name is (3R)-6-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol.

Molecular Properties

Compound Name(3R)-6-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
PubChem CID134387325
Molecular FormulaC17H14F2N4O2
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name(3R)-6-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
SMILESO[C@@H]1CCn2c1nc1cc(F)c(-c3cnc(C4(F)COC4)nc3)cc12
InChIInChI=1S/C17H14F2N4O2/c18-11-4-12-13(23-2-1-14(24)15(23)22-12)3-10(11)9-5-20-16(21-6-9)17(19)7-25-8-17/h3-6,14,24H,1-2,7-8H2/t14-/m1/s1
InChIKeyJTFVAHACTFFGTE-CQSZACIVSA-N
XLogP2.26
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 134387326
(1S,3R)-6-fluoro-7-[2-(4-fluorooxan-4-yl)pyrimidin-5-yl]-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 134387336
6-fluoro-7-(4-methylsulfinylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 139456318
(3R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 122619879
(1R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156611
(1R)-1-[2-(difluoromethoxy)phenyl]-8-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 118156378
difluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 144859161
4-[5-[(1R)-1-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-2-pyridinyl]morpholine
CID 139456654
4-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine
CID 139450340
7-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-ol
CID 115022614
6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 139456237
(1R,3S)-1-[2-(difluoromethoxy)phenyl]-3-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 134374672

Frequently Asked Questions

What is the IUPAC name of (3R)-6-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
The IUPAC name of (3R)-6-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol (CID 134387325) is (3R)-6-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol.
What is the SMILES notation for (3R)-6-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
The canonical SMILES for (3R)-6-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol is O[C@@H]1CCn2c1nc1cc(F)c(-c3cnc(C4(F)COC4)nc3)cc12.
What is the InChIKey of (3R)-6-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
The InChIKey is JTFVAHACTFFGTE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H14F2N4O2/c18-11-4-12-13(23-2-1-14(24)15(23)22-12)3-10(11)9-5-20-16(21-6-9)17(19)7-25-8-17/h3-6,14,24H,1-2,7-8H2/t14-/m1/s1.
What are the key properties of (3R)-6-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
(3R)-6-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol has a molecular weight of 344.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol is sourced from PubChem (CID 134387325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).