3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

C17H13F3N4O — CID 134387326

IUPAC3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESFc1cc2nc3n(c2cc1-c1cnc(C2(F)COC2)nc1)CCC3F
InChIInChI=1S/C17H13F3N4O/c18-11-1-2-24-14-3-10(12(19)4-13(14)23-15(11)24)9-5-21-16(22-6-9)17(20)7-25-8-17/h3-6,11H,1-2,7-8H2
InChIKeyKMUNZVQYZUKBTL-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.24
Rot. Bonds2

About 3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 134387326) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
PubChem CID134387326
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
SMILESFc1cc2nc3n(c2cc1-c1cnc(C2(F)COC2)nc1)CCC3F
InChIInChI=1S/C17H13F3N4O/c18-11-1-2-24-14-3-10(12(19)4-13(14)23-15(11)24)9-5-21-16(22-6-9)17(20)7-25-8-17/h3-6,11H,1-2,7-8H2
InChIKeyKMUNZVQYZUKBTL-UHFFFAOYSA-N
XLogP3.24
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(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
(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
(1R,3R)-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 134374670
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
(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
6-fluoro-7-[6-(methylsulfanylmethyl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 139456237
(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine
CID 134374689

Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of 3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 134387326) is 3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for 3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for 3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is Fc1cc2nc3n(c2cc1-c1cnc(C2(F)COC2)nc1)CCC3F.
What is the InChIKey of 3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is KMUNZVQYZUKBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c18-11-1-2-24-14-3-10(12(19)4-13(14)23-15(11)24)9-5-21-16(22-6-9)17(20)7-25-8-17/h3-6,11H,1-2,7-8H2.
What are the key properties of 3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?
3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 346.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 134387326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).