1-[[6-[7-[2-fluoro-4-(oxetan-3-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidine-3-carboxylic acid

C29H28FN5O5S — CID 123511517

About 1-[[6-[7-[2-fluoro-4-(oxetan-3-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidine-3-carboxylic acid

1-[[6-[7-[2-fluoro-4-(oxetan-3-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidine-3-carboxylic acid (PubChem CID 123511517) has the molecular formula C29H28FN5O5S and a molecular weight of 577.64 g/mol. Its IUPAC name is 1-[[6-[7-[2-fluoro-4-(oxetan-3-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[7-[2-fluoro-4-(oxetan-3-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidine-3-carboxylic acid
• PubChem CID: 123511517
• Molecular Formula: C29H28FN5O5S
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.18
• IUPAC Name: 1-[[6-[7-[2-fluoro-4-(oxetan-3-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidine-3-carboxylic acid
• SMILES: O=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC(C(=O)O)C5)cn4)sc23)c(F)c1)NC1COC1
• InChI: InChI=1S/C29H28FN5O5S/c30-21-10-19(33-29(38)34-20-15-39-16-20)4-6-24(21)40-25-7-8-31-23-11-26(41-27(23)25)22-5-3-17(12-32-22)13-35-9-1-2-18(14-35)28(36)37/h3-8,10-12,18,20H,1-2,9,13-16H2,(H,36,37)(H2,33,34,38)
• InChIKey: IAUXTYUZAPPUAH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[7-[2-fluoro-4-(oxetan-3-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[[6-[7-[2-fluoro-4-(oxetan-3-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidine-3-carboxylic acid (CID 123511517) is 1-[[6-[7-[2-fluoro-4-(oxetan-3-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[[6-[7-[2-fluoro-4-(oxetan-3-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[[6-[7-[2-fluoro-4-(oxetan-3-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidine-3-carboxylic acid is O=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC(C(=O)O)C5)cn4)sc23)c(F)c1)NC1COC1.

What is the InChIKey of 1-[[6-[7-[2-fluoro-4-(oxetan-3-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidine-3-carboxylic acid?

The InChIKey is IAUXTYUZAPPUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O5S/c30-21-10-19(33-29(38)34-20-15-39-16-20)4-6-24(21)40-25-7-8-31-23-11-26(41-27(23)25)22-5-3-17(12-32-22)13-35-9-1-2-18(14-35)28(36)37/h3-8,10-12,18,20H,1-2,9,13-16H2,(H,36,37)(H2,33,34,38).

What are the key properties of 1-[[6-[7-[2-fluoro-4-(oxetan-3-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidine-3-carboxylic acid?

1-[[6-[7-[2-fluoro-4-(oxetan-3-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 577.64 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[7-[2-fluoro-4-(oxetan-3-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 123511517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).