sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate

C42H43F2N7O5S — CID 89218169

About sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate

sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate (PubChem CID 89218169) has the molecular formula C42H43F2N7O5S and a molecular weight of 795.91 g/mol. Its IUPAC name is sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate.

Molecular Properties

• Compound Name: sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate
• PubChem CID: 89218169
• Molecular Formula: C42H43F2N7O5S
• Molecular Weight: 795.91 g/mol
• Exact Mass: 795.30
• IUPAC Name: sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate
• SMILES: CCOC1=CC(C2CCN(CCC(=O)OS)CC2)CC=C1Nc1nccc(-c2c(-c3ccc(OCC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
• InChI: InChI=1S/C42H43F2N7O5S/c1-3-54-34-14-12-28(24-29(34)41(53)49-39-30(43)8-7-9-31(39)44)38-40(51-20-6-5-10-36(51)48-38)33-15-19-45-42(47-33)46-32-13-11-27(25-35(32)55-4-2)26-16-21-50(22-17-26)23-18-37(52)56-57/h5-10,12-15,19-20,24-27,57H,3-4,11,16-18,21-23H2,1-2H3,(H,49,53)(H,45,46,47)
• InChIKey: MLRVETCBYIXYIH-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 132.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.91
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate?

The IUPAC name of sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate (CID 89218169) is sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate.

What is the SMILES notation for sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate?

The canonical SMILES for sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate is CCOC1=CC(C2CCN(CCC(=O)OS)CC2)CC=C1Nc1nccc(-c2c(-c3ccc(OCC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.

What is the InChIKey of sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate?

The InChIKey is MLRVETCBYIXYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F2N7O5S/c1-3-54-34-14-12-28(24-29(34)41(53)49-39-30(43)8-7-9-31(39)44)38-40(51-20-6-5-10-36(51)48-38)33-15-19-45-42(47-33)46-32-13-11-27(25-35(32)55-4-2)26-16-21-50(22-17-26)23-18-37(52)56-57/h5-10,12-15,19-20,24-27,57H,3-4,11,16-18,21-23H2,1-2H3,(H,49,53)(H,45,46,47).

What are the key properties of sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate?

sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate has a molecular weight of 795.91 g/mol, XLogP of 8.11, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate is sourced from PubChem (CID 89218169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).