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-methoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate

C41H41F2N7O5S — CID 89218234

IUPACsulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate
SMILESCCOc1ccc(-c2nc3ccccn3c2-c2ccnc(NC3=CCC(C4CCN(CCC(=O)OS)CC4)C=C3OC)n2)cc1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C41H41F2N7O5S/c1-3-54-33-13-11-27(23-28(33)40(52)48-38-29(42)7-6-8-30(38)43)37-39(50-19-5-4-9-35(50)47-37)32-14-18-44-41(46-32)45-31-12-10-26(24-34(31)53-2)25-15-20-49(21-16-25)22-17-36(51)55-56/h4-9,11-14,18-19,23-26,56H,3,10,15-17,20-22H2,1-2H3,(H,48,52)(H,44,45,46)
InChIKeyUGXSGLKXOYWRRN-UHFFFAOYSA-N
MW781.89 g/mol
LogP7.72
Rot. Bonds13

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-methoxycyclohexa-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-methoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate (PubChem CID 89218234) has the molecular formula C41H41F2N7O5S and a molecular weight of 781.89 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-methoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namesulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate
PubChem CID89218234
Molecular FormulaC41H41F2N7O5S
Molecular Weight781.89 g/mol
Exact Mass781.29
IUPAC Namesulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate
SMILESCCOc1ccc(-c2nc3ccccn3c2-c2ccnc(NC3=CCC(C4CCN(CCC(=O)OS)CC4)C=C3OC)n2)cc1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C41H41F2N7O5S/c1-3-54-33-13-11-27(23-28(33)40(52)48-38-29(42)7-6-8-30(38)43)37-39(50-19-5-4-9-35(50)47-37)32-14-18-44-41(46-32)45-31-12-10-26(24-34(31)53-2)25-15-20-49(21-16-25)22-17-36(51)55-56/h4-9,11-14,18-19,23-26,56H,3,10,15-17,20-22H2,1-2H3,(H,48,52)(H,44,45,46)
InChIKeyUGXSGLKXOYWRRN-UHFFFAOYSA-N
XLogP7.72
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.89
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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-methoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate with MolForge

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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-methoxycyclohexa-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-methoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate (CID 89218234) 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-methoxycyclohexa-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-methoxycyclohexa-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-methoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate is CCOc1ccc(-c2nc3ccccn3c2-c2ccnc(NC3=CCC(C4CCN(CCC(=O)OS)CC4)C=C3OC)n2)cc1C(=O)Nc1c(F)cccc1F.
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-methoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate?
The InChIKey is UGXSGLKXOYWRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F2N7O5S/c1-3-54-33-13-11-27(23-28(33)40(52)48-38-29(42)7-6-8-30(38)43)37-39(50-19-5-4-9-35(50)47-37)32-14-18-44-41(46-32)45-31-12-10-26(24-34(31)53-2)25-15-20-49(21-16-25)22-17-36(51)55-56/h4-9,11-14,18-19,23-26,56H,3,10,15-17,20-22H2,1-2H3,(H,48,52)(H,44,45,46).
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-methoxycyclohexa-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-methoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate has a molecular weight of 781.89 g/mol, XLogP of 7.72, 13 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-methoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate is sourced from PubChem (CID 89218234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).