N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide

C32H28FN5O4S — CID 170097089

IUPACN-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2nc(-c3ccc4c(c3)CCNC4=O)c3ccsc3c2-c2ccc(F)cc2OCCOC)n[nH]1
InChIInChI=1S/C32H28FN5O4S/c1-3-27(39)35-17-21-16-25(38-37-21)30-28(23-7-5-20(33)15-26(23)42-12-11-41-2)31-24(9-13-43-31)29(36-30)19-4-6-22-18(14-19)8-10-34-32(22)40/h3-7,9,13-16H,1,8,10-12,17H2,2H3,(H,34,40)(H,35,39)(H,37,38)
InChIKeyCTXNZFHVMIGQPF-UHFFFAOYSA-N
MW597.67 g/mol
LogP5.27
Rot. Bonds10

About N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide

N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide (PubChem CID 170097089) has the molecular formula C32H28FN5O4S and a molecular weight of 597.67 g/mol. Its IUPAC name is N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide
PubChem CID170097089
Molecular FormulaC32H28FN5O4S
Molecular Weight597.67 g/mol
Exact Mass597.18
IUPAC NameN-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2nc(-c3ccc4c(c3)CCNC4=O)c3ccsc3c2-c2ccc(F)cc2OCCOC)n[nH]1
InChIInChI=1S/C32H28FN5O4S/c1-3-27(39)35-17-21-16-25(38-37-21)30-28(23-7-5-20(33)15-26(23)42-12-11-41-2)31-24(9-13-43-31)29(36-30)19-4-6-22-18(14-19)8-10-34-32(22)40/h3-7,9,13-16H,1,8,10-12,17H2,2H3,(H,34,40)(H,35,39)(H,37,38)
InChIKeyCTXNZFHVMIGQPF-UHFFFAOYSA-N
XLogP5.27
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide (CID 170097089) is N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(-c2nc(-c3ccc4c(c3)CCNC4=O)c3ccsc3c2-c2ccc(F)cc2OCCOC)n[nH]1.
What is the InChIKey of N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide?
The InChIKey is CTXNZFHVMIGQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O4S/c1-3-27(39)35-17-21-16-25(38-37-21)30-28(23-7-5-20(33)15-26(23)42-12-11-41-2)31-24(9-13-43-31)29(36-30)19-4-6-22-18(14-19)8-10-34-32(22)40/h3-7,9,13-16H,1,8,10-12,17H2,2H3,(H,34,40)(H,35,39)(H,37,38).
What are the key properties of N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide?
N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide has a molecular weight of 597.67 g/mol, XLogP of 5.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1H-pyrazol-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 170097089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).