1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

C29H28FN3O3S — CID 58474608

About 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58474608) has the molecular formula C29H28FN3O3S and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• PubChem CID: 58474608
• Molecular Formula: C29H28FN3O3S
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.18
• IUPAC Name: 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
• SMILES: O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CC[C@H](O)C5)cn4)sc23)c(F)c1)CC1CC1
• InChI: InChI=1S/C29H28FN3O3S/c30-23-13-19(12-22(35)11-18-1-2-18)4-6-26(23)36-27-7-9-31-25-14-28(37-29(25)27)24-5-3-20(15-32-24)16-33-10-8-21(34)17-33/h3-7,9,13-15,18,21,34H,1-2,8,10-12,16-17H2/t21-/m0/s1
• InChIKey: ZTUWEZDMZCGOAH-NRFANRHFSA-N
• XLogP: 5.77
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58474608) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CC[C@H](O)C5)cn4)sc23)c(F)c1)CC1CC1.

What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

The InChIKey is ZTUWEZDMZCGOAH-NRFANRHFSA-N. The full InChI is InChI=1S/C29H28FN3O3S/c30-23-13-19(12-22(35)11-18-1-2-18)4-6-26(23)36-27-7-9-31-25-14-28(37-29(25)27)24-5-3-20(15-32-24)16-33-10-8-21(34)17-33/h3-7,9,13-15,18,21,34H,1-2,8,10-12,16-17H2/t21-/m0/s1.

What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 517.63 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58474608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).