1-[(3R)-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]pyrrolidin-1-yl]prop-2-en-1-one

C35H34FN5O3S — CID 170094723

IUPAC1-[(3R)-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]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2cc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)C1
InChIInChI=1S/C35H34FN5O3S/c1-3-31(42)40-12-9-27(21-40)41-20-25(19-38-41)34-32(28-7-6-26(36)17-30(28)44-14-13-43-2)35-29(10-15-45-35)33(39-34)23-4-5-24-18-37-11-8-22(24)16-23/h3-7,10,15-17,19-20,27,37H,1,8-9,11-14,18,21H2,2H3/t27-/m1/s1
InChIKeyPRESARMYOLYJNI-HHHXNRCGSA-N
MW623.75 g/mol
LogP6.26
Rot. Bonds9

About 1-[(3R)-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]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-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]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170094723) has the molecular formula C35H34FN5O3S and a molecular weight of 623.75 g/mol. Its IUPAC name is 1-[(3R)-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]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-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]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID170094723
Molecular FormulaC35H34FN5O3S
Molecular Weight623.75 g/mol
Exact Mass623.24
IUPAC Name1-[(3R)-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]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2cc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)C1
InChIInChI=1S/C35H34FN5O3S/c1-3-31(42)40-12-9-27(21-40)41-20-25(19-38-41)34-32(28-7-6-26(36)17-30(28)44-14-13-43-2)35-29(10-15-45-35)33(39-34)23-4-5-24-18-37-11-8-22(24)16-23/h3-7,10,15-17,19-20,27,37H,1,8-9,11-14,18,21H2,2H3/t27-/m1/s1
InChIKeyPRESARMYOLYJNI-HHHXNRCGSA-N
XLogP6.26
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 56.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-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]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-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]pyrrolidin-1-yl]prop-2-en-1-one (CID 170094723) is 1-[(3R)-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]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-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]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-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]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2cc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)C1.
What is the InChIKey of 1-[(3R)-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]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is PRESARMYOLYJNI-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H34FN5O3S/c1-3-31(42)40-12-9-27(21-40)41-20-25(19-38-41)34-32(28-7-6-26(36)17-30(28)44-14-13-43-2)35-29(10-15-45-35)33(39-34)23-4-5-24-18-37-11-8-22(24)16-23/h3-7,10,15-17,19-20,27,37H,1,8-9,11-14,18,21H2,2H3/t27-/m1/s1.
What are the key properties of 1-[(3R)-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]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-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]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 623.75 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-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]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170094723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).