1-cyclobutyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one

C27H30FN3O3S — CID 158860920

IUPAC1-cyclobutyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
SMILESCN(C)[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(CC(=O)CC5CCC5)cc4F)c3s2)C1
InChIInChI=1S/C27H30FN3O3S/c1-30(2)19-9-11-31(16-19)27(33)25-15-22-26(35-25)24(8-10-29-22)34-23-7-6-18(14-21(23)28)13-20(32)12-17-4-3-5-17/h6-8,10,14-15,17,19H,3-5,9,11-13,16H2,1-2H3/t19-/m0/s1
InChIKeyAPYKSVUXEINXQI-IBGZPJMESA-N
MW495.62 g/mol
LogP5.31
Rot. Bonds8

About 1-cyclobutyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one

1-cyclobutyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (PubChem CID 158860920) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one.

Molecular Properties

Compound Name1-cyclobutyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
PubChem CID158860920
Molecular FormulaC27H30FN3O3S
Molecular Weight495.62 g/mol
Exact Mass495.20
IUPAC Name1-cyclobutyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
SMILESCN(C)[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(CC(=O)CC5CCC5)cc4F)c3s2)C1
InChIInChI=1S/C27H30FN3O3S/c1-30(2)19-9-11-31(16-19)27(33)25-15-22-26(35-25)24(8-10-29-22)34-23-7-6-18(14-21(23)28)13-20(32)12-17-4-3-5-17/h6-8,10,14-15,17,19H,3-5,9,11-13,16H2,1-2H3/t19-/m0/s1
InChIKeyAPYKSVUXEINXQI-IBGZPJMESA-N
XLogP5.31
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-cyclobutyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
The IUPAC name of 1-cyclobutyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (CID 158860920) is 1-cyclobutyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one.
What is the SMILES notation for 1-cyclobutyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
The canonical SMILES for 1-cyclobutyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is CN(C)[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(CC(=O)CC5CCC5)cc4F)c3s2)C1.
What is the InChIKey of 1-cyclobutyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
The InChIKey is APYKSVUXEINXQI-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-30(2)19-9-11-31(16-19)27(33)25-15-22-26(35-25)24(8-10-29-22)34-23-7-6-18(14-21(23)28)13-20(32)12-17-4-3-5-17/h6-8,10,14-15,17,19H,3-5,9,11-13,16H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-cyclobutyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
1-cyclobutyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one has a molecular weight of 495.62 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is sourced from PubChem (CID 158860920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).