tert-butyl N-[4-[4-[3-[6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]butyl]-N-methylcarbamate

C44H46F2N6O5 — CID 159245944

IUPACtert-butyl N-[4-[4-[3-[6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]butyl]-N-methylcarbamate
SMILESCN(CCCCc1ccc(-c2cccc(-n3c(=O)n(C4CCC(CC(=O)c5cn6cc(F)ccc6n5)CC4)c(=O)c4cc(F)cnc43)c2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C44H46F2N6O5/c1-44(2,3)57-43(56)49(4)21-6-5-8-28-11-15-30(16-12-28)31-9-7-10-35(23-31)51-40-36(24-33(46)25-47-40)41(54)52(42(51)55)34-18-13-29(14-19-34)22-38(53)37-27-50-26-32(45)17-20-39(50)48-37/h7,9-12,15-17,20,23-27,29,34H,5-6,8,13-14,18-19,21-22H2,1-4H3
InChIKeyKURKGQLPWDNRSP-UHFFFAOYSA-N
MW776.88 g/mol
LogP8.33
Rot. Bonds11

About tert-butyl N-[4-[4-[3-[6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]butyl]-N-methylcarbamate

tert-butyl N-[4-[4-[3-[6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]butyl]-N-methylcarbamate (PubChem CID 159245944) has the molecular formula C44H46F2N6O5 and a molecular weight of 776.88 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[3-[6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]butyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[3-[6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]butyl]-N-methylcarbamate
PubChem CID159245944
Molecular FormulaC44H46F2N6O5
Molecular Weight776.88 g/mol
Exact Mass776.35
IUPAC Nametert-butyl N-[4-[4-[3-[6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]butyl]-N-methylcarbamate
SMILESCN(CCCCc1ccc(-c2cccc(-n3c(=O)n(C4CCC(CC(=O)c5cn6cc(F)ccc6n5)CC4)c(=O)c4cc(F)cnc43)c2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C44H46F2N6O5/c1-44(2,3)57-43(56)49(4)21-6-5-8-28-11-15-30(16-12-28)31-9-7-10-35(23-31)51-40-36(24-33(46)25-47-40)41(54)52(42(51)55)34-18-13-29(14-19-34)22-38(53)37-27-50-26-32(45)17-20-39(50)48-37/h7,9-12,15-17,20,23-27,29,34H,5-6,8,13-14,18-19,21-22H2,1-4H3
InChIKeyKURKGQLPWDNRSP-UHFFFAOYSA-N
XLogP8.33
TPSA120.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.88
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[4-[3-[6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]butyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[3-[6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]butyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[4-[3-[6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]butyl]-N-methylcarbamate (CID 159245944) is tert-butyl N-[4-[4-[3-[6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]butyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[3-[6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]butyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[4-[3-[6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]butyl]-N-methylcarbamate is CN(CCCCc1ccc(-c2cccc(-n3c(=O)n(C4CCC(CC(=O)c5cn6cc(F)ccc6n5)CC4)c(=O)c4cc(F)cnc43)c2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[4-[3-[6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]butyl]-N-methylcarbamate?
The InChIKey is KURKGQLPWDNRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F2N6O5/c1-44(2,3)57-43(56)49(4)21-6-5-8-28-11-15-30(16-12-28)31-9-7-10-35(23-31)51-40-36(24-33(46)25-47-40)41(54)52(42(51)55)34-18-13-29(14-19-34)22-38(53)37-27-50-26-32(45)17-20-39(50)48-37/h7,9-12,15-17,20,23-27,29,34H,5-6,8,13-14,18-19,21-22H2,1-4H3.
What are the key properties of tert-butyl N-[4-[4-[3-[6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]butyl]-N-methylcarbamate?
tert-butyl N-[4-[4-[3-[6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]butyl]-N-methylcarbamate has a molecular weight of 776.88 g/mol, XLogP of 8.33, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[3-[6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]butyl]-N-methylcarbamate is sourced from PubChem (CID 159245944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).