1-cyclopropyl-3-[3-fluoro-4-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

C25H25FN2O4S — CID 58474590

IUPAC1-cyclopropyl-3-[3-fluoro-4-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESO=C(Cc1ccc(Oc2ccnc3cc(C(=O)N4CCC[C@@H](O)C4)sc23)c(F)c1)CC1CC1
InChIInChI=1S/C25H25FN2O4S/c26-19-12-16(11-18(30)10-15-3-4-15)5-6-21(19)32-22-7-8-27-20-13-23(33-24(20)22)25(31)28-9-1-2-17(29)14-28/h5-8,12-13,15,17,29H,1-4,9-11,14H2/t17-/m1/s1
InChIKeyXTBRQGZVHXQNEU-QGZVFWFLSA-N
MW468.55 g/mol
LogP4.74
Rot. Bonds7

About 1-cyclopropyl-3-[3-fluoro-4-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

1-cyclopropyl-3-[3-fluoro-4-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58474590) has the molecular formula C25H25FN2O4S and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-fluoro-4-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
PubChem CID58474590
Molecular FormulaC25H25FN2O4S
Molecular Weight468.55 g/mol
Exact Mass468.15
IUPAC Name1-cyclopropyl-3-[3-fluoro-4-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESO=C(Cc1ccc(Oc2ccnc3cc(C(=O)N4CCC[C@@H](O)C4)sc23)c(F)c1)CC1CC1
InChIInChI=1S/C25H25FN2O4S/c26-19-12-16(11-18(30)10-15-3-4-15)5-6-21(19)32-22-7-8-27-20-13-23(33-24(20)22)25(31)28-9-1-2-17(29)14-28/h5-8,12-13,15,17,29H,1-4,9-11,14H2/t17-/m1/s1
InChIKeyXTBRQGZVHXQNEU-QGZVFWFLSA-N
XLogP4.74
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58474590) is 1-cyclopropyl-3-[3-fluoro-4-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is O=C(Cc1ccc(Oc2ccnc3cc(C(=O)N4CCC[C@@H](O)C4)sc23)c(F)c1)CC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The InChIKey is XTBRQGZVHXQNEU-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25FN2O4S/c26-19-12-16(11-18(30)10-15-3-4-15)5-6-21(19)32-22-7-8-27-20-13-23(33-24(20)22)25(31)28-9-1-2-17(29)14-28/h5-8,12-13,15,17,29H,1-4,9-11,14H2/t17-/m1/s1.
What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
1-cyclopropyl-3-[3-fluoro-4-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 468.55 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58474590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).