(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

C27H25F3N4O2 — CID 134374689

IUPAC(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
SMILESNC1C[C@@H](c2ccccc2OC(F)F)n2c1nc1cc(F)c(-c3ccc(C4CCOCC4)nc3)cc12
InChIInChI=1S/C27H25F3N4O2/c28-19-12-22-24(11-18(19)16-5-6-21(32-14-16)15-7-9-35-10-8-15)34-23(13-20(31)26(34)33-22)17-3-1-2-4-25(17)36-27(29)30/h1-6,11-12,14-15,20,23,27H,7-10,13,31H2/t20?,23-/m0/s1
InChIKeyZFANKJYSHJKIMW-AKRCKQFNSA-N
MW494.52 g/mol
LogP5.73
Rot. Bonds5

About (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

(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 (PubChem CID 134374689) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134374689
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC Name(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
SMILESNC1C[C@@H](c2ccccc2OC(F)F)n2c1nc1cc(F)c(-c3ccc(C4CCOCC4)nc3)cc12
InChIInChI=1S/C27H25F3N4O2/c28-19-12-22-24(11-18(19)16-5-6-21(32-14-16)15-7-9-35-10-8-15)34-23(13-20(31)26(34)33-22)17-3-1-2-4-25(17)36-27(29)30/h1-6,11-12,14-15,20,23,27H,7-10,13,31H2/t20?,23-/m0/s1
InChIKeyZFANKJYSHJKIMW-AKRCKQFNSA-N
XLogP5.73
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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 123243623
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
(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
difluoromethoxybenzene;6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 144859161
2-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid
CID 139450324
(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine
CID 145054465
2-[5-[(3R,4S,6R)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol
CID 135285903
(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 134374687
(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156374
[1-[5-[1-[2-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-4-methylpiperidin-4-yl]methanol
CID 139456336
7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 123606083

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC1C[C@@H](c2ccccc2OC(F)F)n2c1nc1cc(F)c(-c3ccc(C4CCOCC4)nc3)cc12.
What is the InChIKey of (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?
The InChIKey is ZFANKJYSHJKIMW-AKRCKQFNSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c28-19-12-22-24(11-18(19)16-5-6-21(32-14-16)15-7-9-35-10-8-15)34-23(13-20(31)26(34)33-22)17-3-1-2-4-25(17)36-27(29)30/h1-6,11-12,14-15,20,23,27H,7-10,13,31H2/t20?,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.52 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134374689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).