(1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol

C30H35ClF2N4O3Si — CID 140815182

IUPAC(1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
SMILESCC(C)(O[Si](C)(C)C(C)(C)C)c1ncc(-c2ccc3nc4n(c3c2)[C@@H](c2c(Cl)cccc2OC(F)F)C[C@@H]4O)cn1
InChIInChI=1S/C30H35ClF2N4O3Si/c1-29(2,3)41(6,7)40-30(4,5)27-34-15-18(16-35-27)17-11-12-20-21(13-17)37-22(14-23(38)26(37)36-20)25-19(31)9-8-10-24(25)39-28(32)33/h8-13,15-16,22-23,28,38H,14H2,1-7H3/t22-,23+/m1/s1
InChIKeyCPRLHBVHVKREDB-PKTZIBPZSA-N
MW601.17 g/mol
LogP8.03
Rot. Bonds7

About (1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol

(1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol (PubChem CID 140815182) has the molecular formula C30H35ClF2N4O3Si and a molecular weight of 601.17 g/mol. Its IUPAC name is (1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol.

Molecular Properties

Compound Name(1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
PubChem CID140815182
Molecular FormulaC30H35ClF2N4O3Si
Molecular Weight601.17 g/mol
Exact Mass600.21
IUPAC Name(1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
SMILESCC(C)(O[Si](C)(C)C(C)(C)C)c1ncc(-c2ccc3nc4n(c3c2)[C@@H](c2c(Cl)cccc2OC(F)F)C[C@@H]4O)cn1
InChIInChI=1S/C30H35ClF2N4O3Si/c1-29(2,3)41(6,7)40-30(4,5)27-34-15-18(16-35-27)17-11-12-20-21(13-17)37-22(14-23(38)26(37)36-20)25-19(31)9-8-10-24(25)39-28(32)33/h8-13,15-16,22-23,28,38H,14H2,1-7H3/t22-,23+/m1/s1
InChIKeyCPRLHBVHVKREDB-PKTZIBPZSA-N
XLogP8.03
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.17
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
The IUPAC name of (1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol (CID 140815182) is (1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol.
What is the SMILES notation for (1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
The canonical SMILES for (1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol is CC(C)(O[Si](C)(C)C(C)(C)C)c1ncc(-c2ccc3nc4n(c3c2)[C@@H](c2c(Cl)cccc2OC(F)F)C[C@@H]4O)cn1.
What is the InChIKey of (1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
The InChIKey is CPRLHBVHVKREDB-PKTZIBPZSA-N. The full InChI is InChI=1S/C30H35ClF2N4O3Si/c1-29(2,3)41(6,7)40-30(4,5)27-34-15-18(16-35-27)17-11-12-20-21(13-17)37-22(14-23(38)26(37)36-20)25-19(31)9-8-10-24(25)39-28(32)33/h8-13,15-16,22-23,28,38H,14H2,1-7H3/t22-,23+/m1/s1.
What are the key properties of (1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?
(1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol has a molecular weight of 601.17 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol is sourced from PubChem (CID 140815182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).