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

C33H32FN5O3S — CID 169135855

IUPACN-[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
SMILESC=CC(=O)NCCn1cc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)cn1
InChIInChI=1S/C33H32FN5O3S/c1-3-29(40)36-11-12-39-20-24(19-37-39)32-30(26-7-6-25(34)17-28(26)42-14-13-41-2)33-27(9-15-43-33)31(38-32)22-4-5-23-18-35-10-8-21(23)16-22/h3-7,9,15-17,19-20,35H,1,8,10-14,18H2,2H3,(H,36,40)
InChIKeyOTNOILGUTHWARN-UHFFFAOYSA-N
MW597.72 g/mol
LogP5.61
Rot. Bonds11

About 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

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 (PubChem CID 169135855) has the molecular formula C33H32FN5O3S and a molecular weight of 597.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID169135855
Molecular FormulaC33H32FN5O3S
Molecular Weight597.72 g/mol
Exact Mass597.22
IUPAC NameN-[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
SMILESC=CC(=O)NCCn1cc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)cn1
InChIInChI=1S/C33H32FN5O3S/c1-3-29(40)36-11-12-39-20-24(19-37-39)32-30(26-7-6-25(34)17-28(26)42-14-13-41-2)33-27(9-15-43-33)31(38-32)22-4-5-23-18-35-10-8-21(23)16-22/h3-7,9,15-17,19-20,35H,1,8,10-14,18H2,2H3,(H,36,40)
InChIKeyOTNOILGUTHWARN-UHFFFAOYSA-N
XLogP5.61
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)NCCn1cc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)cn1.
What is the InChIKey of 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?
The InChIKey is OTNOILGUTHWARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O3S/c1-3-29(40)36-11-12-39-20-24(19-37-39)32-30(26-7-6-25(34)17-28(26)42-14-13-41-2)33-27(9-15-43-33)31(38-32)22-4-5-23-18-35-10-8-21(23)16-22/h3-7,9,15-17,19-20,35H,1,8,10-14,18H2,2H3,(H,36,40).
What are the key properties of 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?
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 has a molecular weight of 597.72 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169135855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).