N-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide

C35H36FN5O4S — CID 169135296

IUPACN-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide
SMILESCOCCOc1cc(F)ccc1-c1c(-c2cnn(CCC(=O)NC(C)(C)C)c2)nc(-c2ccc3c(c2)CCNC3=O)c2ccsc12
InChIInChI=1S/C35H36FN5O4S/c1-35(2,3)40-29(42)10-13-41-20-23(19-38-41)32-30(26-8-6-24(36)18-28(26)45-15-14-44-4)33-27(11-16-46-33)31(39-32)22-5-7-25-21(17-22)9-12-37-34(25)43/h5-8,11,16-20H,9-10,12-15H2,1-4H3,(H,37,43)(H,40,42)
InChIKeyXIZPJZZMHWOWCD-UHFFFAOYSA-N
MW641.77 g/mol
LogP6.25
Rot. Bonds10

About N-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide

N-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide (PubChem CID 169135296) has the molecular formula C35H36FN5O4S and a molecular weight of 641.77 g/mol. Its IUPAC name is N-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide
PubChem CID169135296
Molecular FormulaC35H36FN5O4S
Molecular Weight641.77 g/mol
Exact Mass641.25
IUPAC NameN-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide
SMILESCOCCOc1cc(F)ccc1-c1c(-c2cnn(CCC(=O)NC(C)(C)C)c2)nc(-c2ccc3c(c2)CCNC3=O)c2ccsc12
InChIInChI=1S/C35H36FN5O4S/c1-35(2,3)40-29(42)10-13-41-20-23(19-38-41)32-30(26-8-6-24(36)18-28(26)45-15-14-44-4)33-27(11-16-46-33)31(39-32)22-5-7-25-21(17-22)9-12-37-34(25)43/h5-8,11,16-20H,9-10,12-15H2,1-4H3,(H,37,43)(H,40,42)
InChIKeyXIZPJZZMHWOWCD-UHFFFAOYSA-N
XLogP6.25
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide?
The IUPAC name of N-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide (CID 169135296) is N-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide.
What is the SMILES notation for N-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide?
The canonical SMILES for N-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide is COCCOc1cc(F)ccc1-c1c(-c2cnn(CCC(=O)NC(C)(C)C)c2)nc(-c2ccc3c(c2)CCNC3=O)c2ccsc12.
What is the InChIKey of N-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide?
The InChIKey is XIZPJZZMHWOWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O4S/c1-35(2,3)40-29(42)10-13-41-20-23(19-38-41)32-30(26-8-6-24(36)18-28(26)45-15-14-44-4)33-27(11-16-46-33)31(39-32)22-5-7-25-21(17-22)9-12-37-34(25)43/h5-8,11,16-20H,9-10,12-15H2,1-4H3,(H,37,43)(H,40,42).
What are the key properties of N-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide?
N-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide has a molecular weight of 641.77 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide is sourced from PubChem (CID 169135296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).