(4S)-4-[[3,5-difluoro-2-[4-(2-methylindazol-6-yl)-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-7-yl]phenoxy]methyl]pyrrolidin-2-one

C36H31F2N7O3S — CID 176702840

IUPAC(4S)-4-[[3,5-difluoro-2-[4-(2-methylindazol-6-yl)-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-7-yl]phenoxy]methyl]pyrrolidin-2-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5cn(C)nc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OC[C@@H]3CNC(=O)C3)cc2[C@H]1C
InChIInChI=1S/C36H31F2N7O3S/c1-4-31(47)44-8-9-45-28(19(44)2)15-27(42-45)35-33(32-25(38)13-23(37)14-29(32)48-18-20-11-30(46)39-16-20)36-24(7-10-49-36)34(40-35)21-5-6-22-17-43(3)41-26(22)12-21/h4-7,10,12-15,17,19-20H,1,8-9,11,16,18H2,2-3H3,(H,39,46)/t19-,20+/m1/s1
InChIKeySTYQBCSLAIYXHE-UXHICEINSA-N
MW679.75 g/mol
LogP6.26
Rot. Bonds7

About (4S)-4-[[3,5-difluoro-2-[4-(2-methylindazol-6-yl)-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-7-yl]phenoxy]methyl]pyrrolidin-2-one

(4S)-4-[[3,5-difluoro-2-[4-(2-methylindazol-6-yl)-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-7-yl]phenoxy]methyl]pyrrolidin-2-one (PubChem CID 176702840) has the molecular formula C36H31F2N7O3S and a molecular weight of 679.75 g/mol. Its IUPAC name is (4S)-4-[[3,5-difluoro-2-[4-(2-methylindazol-6-yl)-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-7-yl]phenoxy]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[[3,5-difluoro-2-[4-(2-methylindazol-6-yl)-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-7-yl]phenoxy]methyl]pyrrolidin-2-one
PubChem CID176702840
Molecular FormulaC36H31F2N7O3S
Molecular Weight679.75 g/mol
Exact Mass679.22
IUPAC Name(4S)-4-[[3,5-difluoro-2-[4-(2-methylindazol-6-yl)-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-7-yl]phenoxy]methyl]pyrrolidin-2-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5cn(C)nc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OC[C@@H]3CNC(=O)C3)cc2[C@H]1C
InChIInChI=1S/C36H31F2N7O3S/c1-4-31(47)44-8-9-45-28(19(44)2)15-27(42-45)35-33(32-25(38)13-23(37)14-29(32)48-18-20-11-30(46)39-16-20)36-24(7-10-49-36)34(40-35)21-5-6-22-17-43(3)41-26(22)12-21/h4-7,10,12-15,17,19-20H,1,8-9,11,16,18H2,2-3H3,(H,39,46)/t19-,20+/m1/s1
InChIKeySTYQBCSLAIYXHE-UXHICEINSA-N
XLogP6.26
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.75
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S)-4-[[3,5-difluoro-2-[4-(2-methylindazol-6-yl)-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-7-yl]phenoxy]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-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 169134691
1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 169135003
1-[4-[4-[7-[4-Fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 169134408
1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169134648
7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one
CID 169135105
1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169135421
2-[4-[7-[4-Fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 169135467
1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169135564
1-[3-[4-[7-[4-Fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 169135632
N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
CID 169135797
N-[2-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]ethyl]prop-2-enamide
CID 169135855
1-[3-[[4-[7-[4-Fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one
CID 169136051

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[3,5-difluoro-2-[4-(2-methylindazol-6-yl)-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-7-yl]phenoxy]methyl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-[[3,5-difluoro-2-[4-(2-methylindazol-6-yl)-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-7-yl]phenoxy]methyl]pyrrolidin-2-one (CID 176702840) is (4S)-4-[[3,5-difluoro-2-[4-(2-methylindazol-6-yl)-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-7-yl]phenoxy]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[[3,5-difluoro-2-[4-(2-methylindazol-6-yl)-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-7-yl]phenoxy]methyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[[3,5-difluoro-2-[4-(2-methylindazol-6-yl)-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-7-yl]phenoxy]methyl]pyrrolidin-2-one is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5cn(C)nc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OC[C@@H]3CNC(=O)C3)cc2[C@H]1C.
What is the InChIKey of (4S)-4-[[3,5-difluoro-2-[4-(2-methylindazol-6-yl)-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-7-yl]phenoxy]methyl]pyrrolidin-2-one?
The InChIKey is STYQBCSLAIYXHE-UXHICEINSA-N. The full InChI is InChI=1S/C36H31F2N7O3S/c1-4-31(47)44-8-9-45-28(19(44)2)15-27(42-45)35-33(32-25(38)13-23(37)14-29(32)48-18-20-11-30(46)39-16-20)36-24(7-10-49-36)34(40-35)21-5-6-22-17-43(3)41-26(22)12-21/h4-7,10,12-15,17,19-20H,1,8-9,11,16,18H2,2-3H3,(H,39,46)/t19-,20+/m1/s1.
What are the key properties of (4S)-4-[[3,5-difluoro-2-[4-(2-methylindazol-6-yl)-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-7-yl]phenoxy]methyl]pyrrolidin-2-one?
(4S)-4-[[3,5-difluoro-2-[4-(2-methylindazol-6-yl)-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-7-yl]phenoxy]methyl]pyrrolidin-2-one has a molecular weight of 679.75 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[3,5-difluoro-2-[4-(2-methylindazol-6-yl)-6-[(4R)-4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-7-yl]phenoxy]methyl]pyrrolidin-2-one is sourced from PubChem (CID 176702840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).