4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridine

C32H29F3N6O2S — CID 176702867

IUPAC4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridine
SMILESCOCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)[C@@H](C)CN[C@@H]3C)nc(-c2ccc3c(c2)ncn3C)c2scc(F)c12
InChIInChI=1S/C32H29F3N6O2S/c1-16-13-36-17(2)25-12-23(39-41(16)25)31-29(27-20(34)10-19(33)11-26(27)43-8-7-42-4)28-21(35)14-44-32(28)30(38-31)18-5-6-24-22(9-18)37-15-40(24)3/h5-6,9-12,14-17,36H,7-8,13H2,1-4H3/t16-,17+/m0/s1
InChIKeyNORFLJWGBXKPAA-DLBZAZTESA-N
MW618.69 g/mol
LogP7.05
Rot. Bonds7

About 4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridine

4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridine (PubChem CID 176702867) has the molecular formula C32H29F3N6O2S and a molecular weight of 618.69 g/mol. Its IUPAC name is 4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridine.

Molecular Properties

Compound Name4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridine
PubChem CID176702867
Molecular FormulaC32H29F3N6O2S
Molecular Weight618.69 g/mol
Exact Mass618.20
IUPAC Name4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridine
SMILESCOCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)[C@@H](C)CN[C@@H]3C)nc(-c2ccc3c(c2)ncn3C)c2scc(F)c12
InChIInChI=1S/C32H29F3N6O2S/c1-16-13-36-17(2)25-12-23(39-41(16)25)31-29(27-20(34)10-19(33)11-26(27)43-8-7-42-4)28-21(35)14-44-32(28)30(38-31)18-5-6-24-22(9-18)37-15-40(24)3/h5-6,9-12,14-17,36H,7-8,13H2,1-4H3/t16-,17+/m0/s1
InChIKeyNORFLJWGBXKPAA-DLBZAZTESA-N
XLogP7.05
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridine?
The IUPAC name of 4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridine (CID 176702867) is 4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridine.
What is the SMILES notation for 4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridine?
The canonical SMILES for 4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridine is COCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)[C@@H](C)CN[C@@H]3C)nc(-c2ccc3c(c2)ncn3C)c2scc(F)c12.
What is the InChIKey of 4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridine?
The InChIKey is NORFLJWGBXKPAA-DLBZAZTESA-N. The full InChI is InChI=1S/C32H29F3N6O2S/c1-16-13-36-17(2)25-12-23(39-41(16)25)31-29(27-20(34)10-19(33)11-26(27)43-8-7-42-4)28-21(35)14-44-32(28)30(38-31)18-5-6-24-22(9-18)37-15-40(24)3/h5-6,9-12,14-17,36H,7-8,13H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of 4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridine?
4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridine has a molecular weight of 618.69 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,7S)-4,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridine is sourced from PubChem (CID 176702867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).