1-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione

C31H30FN3O4S — CID 146847325

IUPAC1-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione
SMILESCN(C)[C@@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5)cc4F)c3s2)C1
InChIInChI=1S/C31H30FN3O4S/c1-34(2)22-11-13-35(19-22)31(38)29-18-26-30(40-29)28(10-12-33-26)39-27-9-8-21(16-25(27)32)15-24(37)17-23(36)14-20-6-4-3-5-7-20/h3-10,12,16,18,22H,11,13-15,17,19H2,1-2H3/t22-/m1/s1
InChIKeySHQFMEIZFYTNQO-JOCHJYFZSA-N
MW559.66 g/mol
LogP5.32
Rot. Bonds10

About 1-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione

1-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione (PubChem CID 146847325) has the molecular formula C31H30FN3O4S and a molecular weight of 559.66 g/mol. Its IUPAC name is 1-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione.

Molecular Properties

Compound Name1-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione
PubChem CID146847325
Molecular FormulaC31H30FN3O4S
Molecular Weight559.66 g/mol
Exact Mass559.19
IUPAC Name1-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione
SMILESCN(C)[C@@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5)cc4F)c3s2)C1
InChIInChI=1S/C31H30FN3O4S/c1-34(2)22-11-13-35(19-22)31(38)29-18-26-30(40-29)28(10-12-33-26)39-27-9-8-21(16-25(27)32)15-24(37)17-23(36)14-20-6-4-3-5-7-20/h3-10,12,16,18,22H,11,13-15,17,19H2,1-2H3/t22-/m1/s1
InChIKeySHQFMEIZFYTNQO-JOCHJYFZSA-N
XLogP5.32
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione?
The IUPAC name of 1-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione (CID 146847325) is 1-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione.
What is the SMILES notation for 1-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione?
The canonical SMILES for 1-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione is CN(C)[C@@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5)cc4F)c3s2)C1.
What is the InChIKey of 1-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione?
The InChIKey is SHQFMEIZFYTNQO-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H30FN3O4S/c1-34(2)22-11-13-35(19-22)31(38)29-18-26-30(40-29)28(10-12-33-26)39-27-9-8-21(16-25(27)32)15-24(37)17-23(36)14-20-6-4-3-5-7-20/h3-10,12,16,18,22H,11,13-15,17,19H2,1-2H3/t22-/m1/s1.
What are the key properties of 1-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione?
1-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione has a molecular weight of 559.66 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione is sourced from PubChem (CID 146847325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).