1-[(4S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylimidazol-4-yl)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

C30H28F2N6O3S — CID 169136223

IUPAC1-[(4S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylimidazol-4-yl)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(-c4cn(C)cn4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@@H]1C
InChIInChI=1S/C30H28F2N6O3S/c1-5-25(39)37-7-8-38-23(17(37)2)14-21(35-38)29-27(26-20(32)12-18(31)13-24(26)41-10-9-40-4)30-19(6-11-42-30)28(34-29)22-15-36(3)16-33-22/h5-6,11-17H,1,7-10H2,2-4H3/t17-/m0/s1
InChIKeyOKYSKVXUAWCBOB-KRWDZBQOSA-N
MW590.66 g/mol
LogP5.62
Rot. Bonds8

About 1-[(4S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylimidazol-4-yl)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-methoxyethoxy)phenyl]-4-(1-methylimidazol-4-yl)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 169136223) has the molecular formula C30H28F2N6O3S and a molecular weight of 590.66 g/mol. Its IUPAC name is 1-[(4S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylimidazol-4-yl)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-methoxyethoxy)phenyl]-4-(1-methylimidazol-4-yl)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 CID169136223
Molecular FormulaC30H28F2N6O3S
Molecular Weight590.66 g/mol
Exact Mass590.19
IUPAC Name1-[(4S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylimidazol-4-yl)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(-c4cn(C)cn4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@@H]1C
InChIInChI=1S/C30H28F2N6O3S/c1-5-25(39)37-7-8-38-23(17(37)2)14-21(35-38)29-27(26-20(32)12-18(31)13-24(26)41-10-9-40-4)30-19(6-11-42-30)28(34-29)22-15-36(3)16-33-22/h5-6,11-17H,1,7-10H2,2-4H3/t17-/m0/s1
InChIKeyOKYSKVXUAWCBOB-KRWDZBQOSA-N
XLogP5.62
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyethoxy)phenyl]-4-(1-methylimidazol-4-yl)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-methoxyethoxy)phenyl]-4-(1-methylimidazol-4-yl)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 169136223) is 1-[(4S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylimidazol-4-yl)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-methoxyethoxy)phenyl]-4-(1-methylimidazol-4-yl)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-methoxyethoxy)phenyl]-4-(1-methylimidazol-4-yl)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(-c4cn(C)cn4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@@H]1C.
What is the InChIKey of 1-[(4S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylimidazol-4-yl)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 OKYSKVXUAWCBOB-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H28F2N6O3S/c1-5-25(39)37-7-8-38-23(17(37)2)14-21(35-38)29-27(26-20(32)12-18(31)13-24(26)41-10-9-40-4)30-19(6-11-42-30)28(34-29)22-15-36(3)16-33-22/h5-6,11-17H,1,7-10H2,2-4H3/t17-/m0/s1.
What are the key properties of 1-[(4S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylimidazol-4-yl)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-methoxyethoxy)phenyl]-4-(1-methylimidazol-4-yl)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 590.66 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylimidazol-4-yl)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 169136223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).