N-tert-butyl-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]propanamide

C35H38FN5O3S — CID 169135048

IUPACN-tert-butyl-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]propanamide
SMILESCOCCOc1cc(F)ccc1-c1c(-c2cnn(CCC(=O)NC(C)(C)C)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C35H38FN5O3S/c1-35(2,3)40-30(42)10-13-41-21-25(20-38-41)33-31(27-8-7-26(36)18-29(27)44-15-14-43-4)34-28(11-16-45-34)32(39-33)23-5-6-24-19-37-12-9-22(24)17-23/h5-8,11,16-18,20-21,37H,9-10,12-15,19H2,1-4H3,(H,40,42)
InChIKeyYIVUDHSKZXKEEI-UHFFFAOYSA-N
MW627.79 g/mol
LogP6.61
Rot. Bonds10

About N-tert-butyl-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]propanamide

N-tert-butyl-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]propanamide (PubChem CID 169135048) has the molecular formula C35H38FN5O3S and a molecular weight of 627.79 g/mol. Its IUPAC name is N-tert-butyl-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]propanamide.

Molecular Properties

Compound NameN-tert-butyl-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]propanamide
PubChem CID169135048
Molecular FormulaC35H38FN5O3S
Molecular Weight627.79 g/mol
Exact Mass627.27
IUPAC NameN-tert-butyl-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]propanamide
SMILESCOCCOc1cc(F)ccc1-c1c(-c2cnn(CCC(=O)NC(C)(C)C)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C35H38FN5O3S/c1-35(2,3)40-30(42)10-13-41-21-25(20-38-41)33-31(27-8-7-26(36)18-29(27)44-15-14-43-4)34-28(11-16-45-34)32(39-33)23-5-6-24-19-37-12-9-22(24)17-23/h5-8,11,16-18,20-21,37H,9-10,12-15,19H2,1-4H3,(H,40,42)
InChIKeyYIVUDHSKZXKEEI-UHFFFAOYSA-N
XLogP6.61
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-tert-butyl-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]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-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]propanamide?
The IUPAC name of N-tert-butyl-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]propanamide (CID 169135048) is N-tert-butyl-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]propanamide.
What is the SMILES notation for N-tert-butyl-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]propanamide?
The canonical SMILES for N-tert-butyl-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]propanamide is COCCOc1cc(F)ccc1-c1c(-c2cnn(CCC(=O)NC(C)(C)C)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12.
What is the InChIKey of N-tert-butyl-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]propanamide?
The InChIKey is YIVUDHSKZXKEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN5O3S/c1-35(2,3)40-30(42)10-13-41-21-25(20-38-41)33-31(27-8-7-26(36)18-29(27)44-15-14-43-4)34-28(11-16-45-34)32(39-33)23-5-6-24-19-37-12-9-22(24)17-23/h5-8,11,16-18,20-21,37H,9-10,12-15,19H2,1-4H3,(H,40,42).
What are the key properties of N-tert-butyl-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]propanamide?
N-tert-butyl-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]propanamide has a molecular weight of 627.79 g/mol, XLogP of 6.61, 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-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide is sourced from PubChem (CID 169135048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).