1-[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]methyl]azetidin-1-yl]prop-2-en-1-one

C35H34FN5O3S — CID 169136051

IUPAC1-[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]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Cn2cc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)C1
InChIInChI=1S/C35H34FN5O3S/c1-3-31(42)40-18-22(19-40)20-41-21-26(17-38-41)34-32(28-7-6-27(36)15-30(28)44-12-11-43-2)35-29(9-13-45-35)33(39-34)24-4-5-25-16-37-10-8-23(25)14-24/h3-7,9,13-15,17,21-22,37H,1,8,10-12,16,18-20H2,2H3
InChIKeySGNOTEBLCVODJC-UHFFFAOYSA-N
MW623.75 g/mol
LogP5.95
Rot. Bonds10

About 1-[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]methyl]azetidin-1-yl]prop-2-en-1-one

1-[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]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 169136051) has the molecular formula C35H34FN5O3S and a molecular weight of 623.75 g/mol. Its IUPAC name is 1-[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]methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[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]methyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID169136051
Molecular FormulaC35H34FN5O3S
Molecular Weight623.75 g/mol
Exact Mass623.24
IUPAC Name1-[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]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Cn2cc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)C1
InChIInChI=1S/C35H34FN5O3S/c1-3-31(42)40-18-22(19-40)20-41-21-26(17-38-41)34-32(28-7-6-27(36)15-30(28)44-12-11-43-2)35-29(9-13-45-35)33(39-34)24-4-5-25-16-37-10-8-23(25)14-24/h3-7,9,13-15,17,21-22,37H,1,8,10-12,16,18-20H2,2H3
InChIKeySGNOTEBLCVODJC-UHFFFAOYSA-N
XLogP5.95
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 55.95
H-Bond Donors ≤ 51
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 1-[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]methyl]azetidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]methyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[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]methyl]azetidin-1-yl]prop-2-en-1-one (CID 169136051) is 1-[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]methyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[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]methyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[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]methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Cn2cc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)C1.
What is the InChIKey of 1-[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]methyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is SGNOTEBLCVODJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O3S/c1-3-31(42)40-18-22(19-40)20-41-21-26(17-38-41)34-32(28-7-6-27(36)15-30(28)44-12-11-43-2)35-29(9-13-45-35)33(39-34)24-4-5-25-16-37-10-8-23(25)14-24/h3-7,9,13-15,17,21-22,37H,1,8,10-12,16,18-20H2,2H3.
What are the key properties of 1-[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]methyl]azetidin-1-yl]prop-2-en-1-one?
1-[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]methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 623.75 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169136051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).