N-tert-butyl-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]acetamide

C34H36FN5O3S — CID 169135392

IUPACN-tert-butyl-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]acetamide
SMILESCOCCOc1cc(F)ccc1-c1c(-c2cnn(CC(=O)NC(C)(C)C)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C34H36FN5O3S/c1-34(2,3)39-29(41)20-40-19-24(18-37-40)32-30(26-8-7-25(35)16-28(26)43-13-12-42-4)33-27(10-14-44-33)31(38-32)22-5-6-23-17-36-11-9-21(23)15-22/h5-8,10,14-16,18-19,36H,9,11-13,17,20H2,1-4H3,(H,39,41)
InChIKeyMKZQNBRNPIRFMT-UHFFFAOYSA-N
MW613.76 g/mol
LogP6.22
Rot. Bonds9

About N-tert-butyl-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]acetamide

N-tert-butyl-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]acetamide (PubChem CID 169135392) has the molecular formula C34H36FN5O3S and a molecular weight of 613.76 g/mol. Its IUPAC name is N-tert-butyl-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]acetamide.

Molecular Properties

Compound NameN-tert-butyl-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]acetamide
PubChem CID169135392
Molecular FormulaC34H36FN5O3S
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC NameN-tert-butyl-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]acetamide
SMILESCOCCOc1cc(F)ccc1-c1c(-c2cnn(CC(=O)NC(C)(C)C)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C34H36FN5O3S/c1-34(2,3)39-29(41)20-40-19-24(18-37-40)32-30(26-8-7-25(35)16-28(26)43-13-12-42-4)33-27(10-14-44-33)31(38-32)22-5-6-23-17-36-11-9-21(23)15-22/h5-8,10,14-16,18-19,36H,9,11-13,17,20H2,1-4H3,(H,39,41)
InChIKeyMKZQNBRNPIRFMT-UHFFFAOYSA-N
XLogP6.22
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 56.22
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-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]acetamide?
The IUPAC name of N-tert-butyl-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]acetamide (CID 169135392) is N-tert-butyl-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]acetamide.
What is the SMILES notation for N-tert-butyl-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]acetamide?
The canonical SMILES for N-tert-butyl-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]acetamide is COCCOc1cc(F)ccc1-c1c(-c2cnn(CC(=O)NC(C)(C)C)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12.
What is the InChIKey of N-tert-butyl-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]acetamide?
The InChIKey is MKZQNBRNPIRFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O3S/c1-34(2,3)39-29(41)20-40-19-24(18-37-40)32-30(26-8-7-25(35)16-28(26)43-13-12-42-4)33-27(10-14-44-33)31(38-32)22-5-6-23-17-36-11-9-21(23)15-22/h5-8,10,14-16,18-19,36H,9,11-13,17,20H2,1-4H3,(H,39,41).
What are the key properties of N-tert-butyl-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]acetamide?
N-tert-butyl-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]acetamide has a molecular weight of 613.76 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-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]acetamide is sourced from PubChem (CID 169135392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).