1-[(4S,6R)-2-[3-fluoro-4-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C35H32F2N6O3S — CID 176701831

IUPAC1-[(4S,6R)-2-[3-fluoro-4-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C)Cn2nc(-c3nc(-c4ccc5c(c4)ncn5C)c4scc(F)c4c3-c3c(F)cccc3OC[C@@H](C)O)cc2[C@@H]1C
InChIInChI=1S/C35H32F2N6O3S/c1-6-29(45)43-18(2)14-42-27(20(43)4)13-25(40-42)34-32(30-22(36)8-7-9-28(30)46-15-19(3)44)31-23(37)16-47-35(31)33(39-34)21-10-11-26-24(12-21)38-17-41(26)5/h6-13,16-20,44H,1,14-15H2,2-5H3/t18-,19-,20+/m1/s1
InChIKeyZSLAMIWSXLQLSV-AQNXPRMDSA-N
MW654.74 g/mol
LogP6.90
Rot. Bonds7

About 1-[(4S,6R)-2-[3-fluoro-4-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[(4S,6R)-2-[3-fluoro-4-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 176701831) has the molecular formula C35H32F2N6O3S and a molecular weight of 654.74 g/mol. Its IUPAC name is 1-[(4S,6R)-2-[3-fluoro-4-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S,6R)-2-[3-fluoro-4-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID176701831
Molecular FormulaC35H32F2N6O3S
Molecular Weight654.74 g/mol
Exact Mass654.22
IUPAC Name1-[(4S,6R)-2-[3-fluoro-4-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C)Cn2nc(-c3nc(-c4ccc5c(c4)ncn5C)c4scc(F)c4c3-c3c(F)cccc3OC[C@@H](C)O)cc2[C@@H]1C
InChIInChI=1S/C35H32F2N6O3S/c1-6-29(45)43-18(2)14-42-27(20(43)4)13-25(40-42)34-32(30-22(36)8-7-9-28(30)46-15-19(3)44)31-23(37)16-47-35(31)33(39-34)21-10-11-26-24(12-21)38-17-41(26)5/h6-13,16-20,44H,1,14-15H2,2-5H3/t18-,19-,20+/m1/s1
InChIKeyZSLAMIWSXLQLSV-AQNXPRMDSA-N
XLogP6.90
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.74
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(4S,6R)-2-[3-fluoro-4-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,6R)-2-[3-fluoro-4-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S,6R)-2-[3-fluoro-4-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 176701831) is 1-[(4S,6R)-2-[3-fluoro-4-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S,6R)-2-[3-fluoro-4-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S,6R)-2-[3-fluoro-4-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](C)Cn2nc(-c3nc(-c4ccc5c(c4)ncn5C)c4scc(F)c4c3-c3c(F)cccc3OC[C@@H](C)O)cc2[C@@H]1C.
What is the InChIKey of 1-[(4S,6R)-2-[3-fluoro-4-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is ZSLAMIWSXLQLSV-AQNXPRMDSA-N. The full InChI is InChI=1S/C35H32F2N6O3S/c1-6-29(45)43-18(2)14-42-27(20(43)4)13-25(40-42)34-32(30-22(36)8-7-9-28(30)46-15-19(3)44)31-23(37)16-47-35(31)33(39-34)21-10-11-26-24(12-21)38-17-41(26)5/h6-13,16-20,44H,1,14-15H2,2-5H3/t18-,19-,20+/m1/s1.
What are the key properties of 1-[(4S,6R)-2-[3-fluoro-4-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
1-[(4S,6R)-2-[3-fluoro-4-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 654.74 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,6R)-2-[3-fluoro-4-[2-fluoro-6-[(2R)-2-hydroxypropoxy]phenyl]-7-(1-methylbenzimidazol-5-yl)thieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 176701831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).