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]-1-pyrrolidin-1-ylethanone

C34H34FN5O3S — CID 169135467

IUPAC2-[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]-1-pyrrolidin-1-ylethanone
SMILESCOCCOc1cc(F)ccc1-c1c(-c2cnn(CC(=O)N3CCCC3)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C34H34FN5O3S/c1-42-13-14-43-29-17-26(35)6-7-27(29)31-33(25-19-37-40(20-25)21-30(41)39-11-2-3-12-39)38-32(28-9-15-44-34(28)31)23-4-5-24-18-36-10-8-22(24)16-23/h4-7,9,15-17,19-20,36H,2-3,8,10-14,18,21H2,1H3
InChIKeyVGHNVQXJPUDSGJ-UHFFFAOYSA-N
MW611.74 g/mol
LogP5.93
Rot. Bonds9

About 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]-1-pyrrolidin-1-ylethanone

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]-1-pyrrolidin-1-ylethanone (PubChem CID 169135467) has the molecular formula C34H34FN5O3S and a molecular weight of 611.74 g/mol. Its IUPAC name is 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]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[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]-1-pyrrolidin-1-ylethanone
PubChem CID169135467
Molecular FormulaC34H34FN5O3S
Molecular Weight611.74 g/mol
Exact Mass611.24
IUPAC Name2-[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]-1-pyrrolidin-1-ylethanone
SMILESCOCCOc1cc(F)ccc1-c1c(-c2cnn(CC(=O)N3CCCC3)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C34H34FN5O3S/c1-42-13-14-43-29-17-26(35)6-7-27(29)31-33(25-19-37-40(20-25)21-30(41)39-11-2-3-12-39)38-32(28-9-15-44-34(28)31)23-4-5-24-18-36-10-8-22(24)16-23/h4-7,9,15-17,19-20,36H,2-3,8,10-14,18,21H2,1H3
InChIKeyVGHNVQXJPUDSGJ-UHFFFAOYSA-N
XLogP5.93
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 55.93
H-Bond Donors ≤ 51
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 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]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 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]-1-pyrrolidin-1-ylethanone (CID 169135467) is 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]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 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]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 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]-1-pyrrolidin-1-ylethanone is COCCOc1cc(F)ccc1-c1c(-c2cnn(CC(=O)N3CCCC3)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12.
What is the InChIKey of 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]-1-pyrrolidin-1-ylethanone?
The InChIKey is VGHNVQXJPUDSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O3S/c1-42-13-14-43-29-17-26(35)6-7-27(29)31-33(25-19-37-40(20-25)21-30(41)39-11-2-3-12-39)38-32(28-9-15-44-34(28)31)23-4-5-24-18-36-10-8-22(24)16-23/h4-7,9,15-17,19-20,36H,2-3,8,10-14,18,21H2,1H3.
What are the key properties of 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]-1-pyrrolidin-1-ylethanone?
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]-1-pyrrolidin-1-ylethanone has a molecular weight of 611.74 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 169135467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).