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

C37H34F3N7O2S — CID 176702067

IUPAC1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5cn(C)nc5c4)c4scc(F)c4c3-c3c(F)cc(F)cc3O[C@H]3CCN(C)C3)cc2[C@H]1C
InChIInChI=1S/C37H34F3N7O2S/c1-6-31(48)46-15-19(2)47-29(20(46)3)14-28(43-47)36-34(32-25(39)12-23(38)13-30(32)49-24-9-10-44(4)17-24)33-26(40)18-50-37(33)35(41-36)21-7-8-22-16-45(5)42-27(22)11-21/h6-8,11-14,16,18-20,24H,1,9-10,15,17H2,2-5H3/t19-,20+,24-/m0/s1
InChIKeyPZUOXLFTWLGEOH-ROKPMTFOSA-N
MW697.79 g/mol
LogP7.53
Rot. Bonds6

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

1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 176702067) has the molecular formula C37H34F3N7O2S and a molecular weight of 697.79 g/mol. Its IUPAC name is 1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
PubChem CID176702067
Molecular FormulaC37H34F3N7O2S
Molecular Weight697.79 g/mol
Exact Mass697.24
IUPAC Name1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5cn(C)nc5c4)c4scc(F)c4c3-c3c(F)cc(F)cc3O[C@H]3CCN(C)C3)cc2[C@H]1C
InChIInChI=1S/C37H34F3N7O2S/c1-6-31(48)46-15-19(2)47-29(20(46)3)14-28(43-47)36-34(32-25(39)12-23(38)13-30(32)49-24-9-10-44(4)17-24)33-26(40)18-50-37(33)35(41-36)21-7-8-22-16-45(5)42-27(22)11-21/h6-8,11-14,16,18-20,24H,1,9-10,15,17H2,2-5H3/t19-,20+,24-/m0/s1
InChIKeyPZUOXLFTWLGEOH-ROKPMTFOSA-N
XLogP7.53
TPSA81.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.79
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 176702067) is 1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5cn(C)nc5c4)c4scc(F)c4c3-c3c(F)cc(F)cc3O[C@H]3CCN(C)C3)cc2[C@H]1C.
What is the InChIKey of 1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
The InChIKey is PZUOXLFTWLGEOH-ROKPMTFOSA-N. The full InChI is InChI=1S/C37H34F3N7O2S/c1-6-31(48)46-15-19(2)47-29(20(46)3)14-28(43-47)36-34(32-25(39)12-23(38)13-30(32)49-24-9-10-44(4)17-24)33-26(40)18-50-37(33)35(41-36)21-7-8-22-16-45(5)42-27(22)11-21/h6-8,11-14,16,18-20,24H,1,9-10,15,17H2,2-5H3/t19-,20+,24-/m0/s1.
What are the key properties of 1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?
1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 697.79 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 176702067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).