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

C26H28FN3O3S — CID 58474639

IUPAC1-cyclopropyl-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)CC5CC5)cc4F)c3s2)C1
InChIInChI=1S/C26H28FN3O3S/c1-29(2)18-8-10-30(15-18)26(32)24-14-21-25(34-24)23(7-9-28-21)33-22-6-5-17(13-20(22)27)12-19(31)11-16-3-4-16/h5-7,9,13-14,16,18H,3-4,8,10-12,15H2,1-2H3/t18-/m0/s1
InChIKeyRLOKRQVUACEZQC-SFHVURJKSA-N
MW481.59 g/mol
LogP4.92
Rot. Bonds8

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

1-cyclopropyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (PubChem CID 58474639) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is 1-cyclopropyl-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-cyclopropyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
PubChem CID58474639
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC Name1-cyclopropyl-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)CC5CC5)cc4F)c3s2)C1
InChIInChI=1S/C26H28FN3O3S/c1-29(2)18-8-10-30(15-18)26(32)24-14-21-25(34-24)23(7-9-28-21)33-22-6-5-17(13-20(22)27)12-19(31)11-16-3-4-16/h5-7,9,13-14,16,18H,3-4,8,10-12,15H2,1-2H3/t18-/m0/s1
InChIKeyRLOKRQVUACEZQC-SFHVURJKSA-N
XLogP4.92
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-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-cyclopropyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (CID 58474639) is 1-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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)CC5CC5)cc4F)c3s2)C1.
What is the InChIKey of 1-cyclopropyl-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 RLOKRQVUACEZQC-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c1-29(2)18-8-10-30(15-18)26(32)24-14-21-25(34-24)23(7-9-28-21)33-22-6-5-17(13-20(22)27)12-19(31)11-16-3-4-16/h5-7,9,13-14,16,18H,3-4,8,10-12,15H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-cyclopropyl-3-[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
1-cyclopropyl-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 481.59 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-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 58474639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).