methyl 4-[[2-[4-[2-[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-7-yl]ethylcarbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate

C44H45F4N9O5 — CID 154965464

IUPACmethyl 4-[[2-[4-[2-[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-7-yl]ethylcarbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate
SMILESCNC(=O)c1cc(F)c(-c2nc3cc(CCNC(=O)c4cc(F)c(-c5nc6cc(C)ccn6c5CN5CCN(C(=O)OC)CC5)c(F)c4)ccn3c2CN2CCOCC2)c(F)c1
InChIInChI=1S/C44H45F4N9O5/c1-26-5-8-56-34(24-53-10-12-55(13-11-53)44(60)61-3)40(51-36(56)18-26)39-32(47)22-29(23-33(39)48)43(59)50-7-4-27-6-9-57-35(25-54-14-16-62-17-15-54)41(52-37(57)19-27)38-30(45)20-28(21-31(38)46)42(58)49-2/h5-6,8-9,18-23H,4,7,10-17,24-25H2,1-3H3,(H,49,58)(H,50,59)
InChIKeyOZAHLFQRYWRMAB-UHFFFAOYSA-N
MW855.89 g/mol
LogP5.23
Rot. Bonds11

About methyl 4-[[2-[4-[2-[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-7-yl]ethylcarbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate

methyl 4-[[2-[4-[2-[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-7-yl]ethylcarbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 154965464) has the molecular formula C44H45F4N9O5 and a molecular weight of 855.89 g/mol. Its IUPAC name is methyl 4-[[2-[4-[2-[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-7-yl]ethylcarbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[2-[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-7-yl]ethylcarbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate
PubChem CID154965464
Molecular FormulaC44H45F4N9O5
Molecular Weight855.89 g/mol
Exact Mass855.35
IUPAC Namemethyl 4-[[2-[4-[2-[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-7-yl]ethylcarbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate
SMILESCNC(=O)c1cc(F)c(-c2nc3cc(CCNC(=O)c4cc(F)c(-c5nc6cc(C)ccn6c5CN5CCN(C(=O)OC)CC5)c(F)c4)ccn3c2CN2CCOCC2)c(F)c1
InChIInChI=1S/C44H45F4N9O5/c1-26-5-8-56-34(24-53-10-12-55(13-11-53)44(60)61-3)40(51-36(56)18-26)39-32(47)22-29(23-33(39)48)43(59)50-7-4-27-6-9-57-35(25-54-14-16-62-17-15-54)41(52-37(57)19-27)38-30(45)20-28(21-31(38)46)42(58)49-2/h5-6,8-9,18-23H,4,7,10-17,24-25H2,1-3H3,(H,49,58)(H,50,59)
InChIKeyOZAHLFQRYWRMAB-UHFFFAOYSA-N
XLogP5.23
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.89
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 4-[[2-[4-[2-[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-7-yl]ethylcarbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[2-[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-7-yl]ethylcarbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[2-[4-[2-[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-7-yl]ethylcarbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate (CID 154965464) is methyl 4-[[2-[4-[2-[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-7-yl]ethylcarbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-[4-[2-[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-7-yl]ethylcarbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[2-[4-[2-[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-7-yl]ethylcarbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate is CNC(=O)c1cc(F)c(-c2nc3cc(CCNC(=O)c4cc(F)c(-c5nc6cc(C)ccn6c5CN5CCN(C(=O)OC)CC5)c(F)c4)ccn3c2CN2CCOCC2)c(F)c1.
What is the InChIKey of methyl 4-[[2-[4-[2-[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-7-yl]ethylcarbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is OZAHLFQRYWRMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45F4N9O5/c1-26-5-8-56-34(24-53-10-12-55(13-11-53)44(60)61-3)40(51-36(56)18-26)39-32(47)22-29(23-33(39)48)43(59)50-7-4-27-6-9-57-35(25-54-14-16-62-17-15-54)41(52-37(57)19-27)38-30(45)20-28(21-31(38)46)42(58)49-2/h5-6,8-9,18-23H,4,7,10-17,24-25H2,1-3H3,(H,49,58)(H,50,59).
What are the key properties of methyl 4-[[2-[4-[2-[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-7-yl]ethylcarbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate?
methyl 4-[[2-[4-[2-[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-7-yl]ethylcarbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 855.89 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[2-[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-7-yl]ethylcarbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 154965464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).