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

C38H34F2N6O3S — CID 176702816

IUPAC(4R)-4-[[2-[6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-(1-methylindol-5-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one
SMILESC=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5c(ccn5C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OC[C@H]3CNC(=O)C3)cc2[C@H]1C
InChIInChI=1S/C38H34F2N6O3S/c1-5-33(48)45-18-20(2)46-30(21(45)3)16-28(43-46)37-35(34-27(40)14-25(39)15-31(34)49-19-22-12-32(47)41-17-22)38-26(9-11-50-38)36(42-37)24-6-7-29-23(13-24)8-10-44(29)4/h5-11,13-16,20-22H,1,12,17-19H2,2-4H3,(H,41,47)/t20-,21+,22+/m0/s1
InChIKeyAOWXQUZHIRHBOG-BHDDXSALSA-N
MW692.79 g/mol
LogP7.43
Rot. Bonds7

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

(4R)-4-[[2-[6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-(1-methylindol-5-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one (PubChem CID 176702816) has the molecular formula C38H34F2N6O3S and a molecular weight of 692.79 g/mol. Its IUPAC name is (4R)-4-[[2-[6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-(1-methylindol-5-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[[2-[6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-(1-methylindol-5-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one
PubChem CID176702816
Molecular FormulaC38H34F2N6O3S
Molecular Weight692.79 g/mol
Exact Mass692.24
IUPAC Name(4R)-4-[[2-[6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-(1-methylindol-5-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one
SMILESC=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5c(ccn5C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OC[C@H]3CNC(=O)C3)cc2[C@H]1C
InChIInChI=1S/C38H34F2N6O3S/c1-5-33(48)45-18-20(2)46-30(21(45)3)16-28(43-46)37-35(34-27(40)14-25(39)15-31(34)49-19-22-12-32(47)41-17-22)38-26(9-11-50-38)36(42-37)24-6-7-29-23(13-24)8-10-44(29)4/h5-11,13-16,20-22H,1,12,17-19H2,2-4H3,(H,41,47)/t20-,21+,22+/m0/s1
InChIKeyAOWXQUZHIRHBOG-BHDDXSALSA-N
XLogP7.43
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.79
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R)-4-[[2-[6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-(1-methylindol-5-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]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-[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
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]piperidin-1-yl]prop-2-en-1-one
CID 169136053

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-(1-methylindol-5-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[[2-[6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-(1-methylindol-5-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one (CID 176702816) is (4R)-4-[[2-[6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-(1-methylindol-5-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[[2-[6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-(1-methylindol-5-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[[2-[6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-(1-methylindol-5-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one is C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5c(ccn5C)c4)c4ccsc4c3-c3c(F)cc(F)cc3OC[C@H]3CNC(=O)C3)cc2[C@H]1C.
What is the InChIKey of (4R)-4-[[2-[6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-(1-methylindol-5-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one?
The InChIKey is AOWXQUZHIRHBOG-BHDDXSALSA-N. The full InChI is InChI=1S/C38H34F2N6O3S/c1-5-33(48)45-18-20(2)46-30(21(45)3)16-28(43-46)37-35(34-27(40)14-25(39)15-31(34)49-19-22-12-32(47)41-17-22)38-26(9-11-50-38)36(42-37)24-6-7-29-23(13-24)8-10-44(29)4/h5-11,13-16,20-22H,1,12,17-19H2,2-4H3,(H,41,47)/t20-,21+,22+/m0/s1.
What are the key properties of (4R)-4-[[2-[6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-(1-methylindol-5-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one?
(4R)-4-[[2-[6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-(1-methylindol-5-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one has a molecular weight of 692.79 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[2-[6-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-(1-methylindol-5-yl)thieno[3,2-c]pyridin-7-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one is sourced from PubChem (CID 176702816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).