3-(difluoromethoxy)-2-[7-[4-(1-dimethylphosphorylethyl)-3-fluorophenyl]-3-[methyl(trihydroxymethyl)amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde

C30H31F3N3O6P — CID 171643571

IUPAC3-(difluoromethoxy)-2-[7-[4-(1-dimethylphosphorylethyl)-3-fluorophenyl]-3-[methyl(trihydroxymethyl)amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
SMILESCC(c1ccc(-c2ccc3nc4n(c3c2)C(c2c(C=O)cccc2OC(F)F)CC4N(C)C(O)(O)O)cc1F)P(C)(C)=O
InChIInChI=1S/C30H31F3N3O6P/c1-16(43(3,4)41)20-10-8-17(12-21(20)31)18-9-11-22-23(13-18)36-24(14-25(28(36)34-22)35(2)30(38,39)40)27-19(15-37)6-5-7-26(27)42-29(32)33/h5-13,15-16,24-25,29,38-40H,14H2,1-4H3
InChIKeyZRZNPQHDAUELMZ-UHFFFAOYSA-N
MW617.56 g/mol
LogP5.49
Rot. Bonds9

About 3-(difluoromethoxy)-2-[7-[4-(1-dimethylphosphorylethyl)-3-fluorophenyl]-3-[methyl(trihydroxymethyl)amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde

3-(difluoromethoxy)-2-[7-[4-(1-dimethylphosphorylethyl)-3-fluorophenyl]-3-[methyl(trihydroxymethyl)amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde (PubChem CID 171643571) has the molecular formula C30H31F3N3O6P and a molecular weight of 617.56 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-[7-[4-(1-dimethylphosphorylethyl)-3-fluorophenyl]-3-[methyl(trihydroxymethyl)amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde.

Molecular Properties

Compound Name3-(difluoromethoxy)-2-[7-[4-(1-dimethylphosphorylethyl)-3-fluorophenyl]-3-[methyl(trihydroxymethyl)amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
PubChem CID171643571
Molecular FormulaC30H31F3N3O6P
Molecular Weight617.56 g/mol
Exact Mass617.19
IUPAC Name3-(difluoromethoxy)-2-[7-[4-(1-dimethylphosphorylethyl)-3-fluorophenyl]-3-[methyl(trihydroxymethyl)amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
SMILESCC(c1ccc(-c2ccc3nc4n(c3c2)C(c2c(C=O)cccc2OC(F)F)CC4N(C)C(O)(O)O)cc1F)P(C)(C)=O
InChIInChI=1S/C30H31F3N3O6P/c1-16(43(3,4)41)20-10-8-17(12-21(20)31)18-9-11-22-23(13-18)36-24(14-25(28(36)34-22)35(2)30(38,39)40)27-19(15-37)6-5-7-26(27)42-29(32)33/h5-13,15-16,24-25,29,38-40H,14H2,1-4H3
InChIKeyZRZNPQHDAUELMZ-UHFFFAOYSA-N
XLogP5.49
TPSA125.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.56
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1R,11R)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643539
3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
CID 171806214
3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
CID 174338002
(1R,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643536
3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-(3-methylpyrrolidin-3-yl)ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
CID 171805974
1-[(1R,11R)-17-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]ethanone
CID 121263767
(1R,11R)-18-(difluoromethoxy)-5-(4-dimethylphosphoryl-3,5-difluorophenyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643837
(1S,13S)-11-(difluoromethoxy)-17-(4-dimethylphosphoryl-3-fluorophenyl)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene
CID 178024869
3-(difluoromethoxy)-2-[(1R)-3-(dimethylamino)-7-[2-[2-methyl-1-(oxetan-3-yl)azetidin-3-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde;ethane
CID 171806074
2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol
CID 161248649
3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile
CID 122632097
1-[(1R)-18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-12-yl]ethanone
CID 137482720

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-[7-[4-(1-dimethylphosphorylethyl)-3-fluorophenyl]-3-[methyl(trihydroxymethyl)amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde?
The IUPAC name of 3-(difluoromethoxy)-2-[7-[4-(1-dimethylphosphorylethyl)-3-fluorophenyl]-3-[methyl(trihydroxymethyl)amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde (CID 171643571) is 3-(difluoromethoxy)-2-[7-[4-(1-dimethylphosphorylethyl)-3-fluorophenyl]-3-[methyl(trihydroxymethyl)amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde.
What is the SMILES notation for 3-(difluoromethoxy)-2-[7-[4-(1-dimethylphosphorylethyl)-3-fluorophenyl]-3-[methyl(trihydroxymethyl)amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde?
The canonical SMILES for 3-(difluoromethoxy)-2-[7-[4-(1-dimethylphosphorylethyl)-3-fluorophenyl]-3-[methyl(trihydroxymethyl)amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde is CC(c1ccc(-c2ccc3nc4n(c3c2)C(c2c(C=O)cccc2OC(F)F)CC4N(C)C(O)(O)O)cc1F)P(C)(C)=O.
What is the InChIKey of 3-(difluoromethoxy)-2-[7-[4-(1-dimethylphosphorylethyl)-3-fluorophenyl]-3-[methyl(trihydroxymethyl)amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde?
The InChIKey is ZRZNPQHDAUELMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N3O6P/c1-16(43(3,4)41)20-10-8-17(12-21(20)31)18-9-11-22-23(13-18)36-24(14-25(28(36)34-22)35(2)30(38,39)40)27-19(15-37)6-5-7-26(27)42-29(32)33/h5-13,15-16,24-25,29,38-40H,14H2,1-4H3.
What are the key properties of 3-(difluoromethoxy)-2-[7-[4-(1-dimethylphosphorylethyl)-3-fluorophenyl]-3-[methyl(trihydroxymethyl)amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde?
3-(difluoromethoxy)-2-[7-[4-(1-dimethylphosphorylethyl)-3-fluorophenyl]-3-[methyl(trihydroxymethyl)amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde has a molecular weight of 617.56 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-2-[7-[4-(1-dimethylphosphorylethyl)-3-fluorophenyl]-3-[methyl(trihydroxymethyl)amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde is sourced from PubChem (CID 171643571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).