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

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 Name: 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
• Molecular Formula: C₄₄H₄₅F₄N₉O₅
• Molecular Weight: 855.89 g/mol
• Exact Mass: 855.35
• IUPAC Name: 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
• SMILES: 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
• InChI: 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)
• InChIKey: OZAHLFQRYWRMAB-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 138.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.89
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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).

Sources

• PubChem CID 154965464 — identifiers, structure, computed properties (public domain)

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