(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

C20H20F2N4O2 — CID 134387336

IUPAC(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
SMILESC[C@H]1C[C@@H](O)c2nc3cc(F)c(-c4cnc(C5(F)CCOCC5)nc4)cc3n21
InChIInChI=1S/C20H20F2N4O2/c1-11-6-17(27)18-25-15-8-14(21)13(7-16(15)26(11)18)12-9-23-19(24-10-12)20(22)2-4-28-5-3-20/h7-11,17,27H,2-6H2,1H3/t11-,17+/m0/s1
InChIKeyCGHNCPAWLSLPIQ-APPDUMDISA-N
MW386.40 g/mol
LogP3.61
Rot. Bonds2

About (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

(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 (PubChem CID 134387336) has the molecular formula C20H20F2N4O2 and a molecular weight of 386.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134387336
Molecular FormulaC20H20F2N4O2
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name(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
SMILESC[C@H]1C[C@@H](O)c2nc3cc(F)c(-c4cnc(C5(F)CCOCC5)nc4)cc3n21
InChIInChI=1S/C20H20F2N4O2/c1-11-6-17(27)18-25-15-8-14(21)13(7-16(15)26(11)18)12-9-23-19(24-10-12)20(22)2-4-28-5-3-20/h7-11,17,27H,2-6H2,1H3/t11-,17+/m0/s1
InChIKeyCGHNCPAWLSLPIQ-APPDUMDISA-N
XLogP3.61
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@@H](O)c2nc3cc(F)c(-c4cnc(C5(F)CCOCC5)nc4)cc3n21.
What is the InChIKey of (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?
The InChIKey is CGHNCPAWLSLPIQ-APPDUMDISA-N. The full InChI is InChI=1S/C20H20F2N4O2/c1-11-6-17(27)18-25-15-8-14(21)13(7-16(15)26(11)18)12-9-23-19(24-10-12)20(22)2-4-28-5-3-20/h7-11,17,27H,2-6H2,1H3/t11-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 386.40 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134387336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).