1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(trifluoromethyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C26H21F5N4O3S — CID 169134303

IUPAC1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(trifluoromethyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(C(F)(F)F)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2[C@@H]1C
InChIInChI=1S/C26H21F5N4O3S/c1-3-20(37)34-5-6-35-18(13(34)2)12-17(33-35)23-22(21-16(28)10-14(27)11-19(21)38-8-7-36)24-15(4-9-39-24)25(32-23)26(29,30)31/h3-4,9-13,36H,1,5-8H2,2H3/t13-/m0/s1
InChIKeyDHHQBAAVNFUJCO-ZDUSSCGKSA-N
MW564.54 g/mol
LogP5.58
Rot. Bonds6

About 1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(trifluoromethyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(trifluoromethyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 169134303) has the molecular formula C26H21F5N4O3S and a molecular weight of 564.54 g/mol. Its IUPAC name is 1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(trifluoromethyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(trifluoromethyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID169134303
Molecular FormulaC26H21F5N4O3S
Molecular Weight564.54 g/mol
Exact Mass564.13
IUPAC Name1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(trifluoromethyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(C(F)(F)F)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2[C@@H]1C
InChIInChI=1S/C26H21F5N4O3S/c1-3-20(37)34-5-6-35-18(13(34)2)12-17(33-35)23-22(21-16(28)10-14(27)11-19(21)38-8-7-36)24-15(4-9-39-24)25(32-23)26(29,30)31/h3-4,9-13,36H,1,5-8H2,2H3/t13-/m0/s1
InChIKeyDHHQBAAVNFUJCO-ZDUSSCGKSA-N
XLogP5.58
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(trifluoromethyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(trifluoromethyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 169134303) is 1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(trifluoromethyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(trifluoromethyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(trifluoromethyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCn2nc(-c3nc(C(F)(F)F)c4ccsc4c3-c3c(F)cc(F)cc3OCCO)cc2[C@@H]1C.
What is the InChIKey of 1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(trifluoromethyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is DHHQBAAVNFUJCO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H21F5N4O3S/c1-3-20(37)34-5-6-35-18(13(34)2)12-17(33-35)23-22(21-16(28)10-14(27)11-19(21)38-8-7-36)24-15(4-9-39-24)25(32-23)26(29,30)31/h3-4,9-13,36H,1,5-8H2,2H3/t13-/m0/s1.
What are the key properties of 1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(trifluoromethyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(trifluoromethyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 564.54 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-[7-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-4-(trifluoromethyl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169134303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).