methyl 4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate

C45H56F2N8O7 — CID 162384560

IUPACmethyl 4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC1(C(=O)OC)CCN(C(=O)C2CCN(CC3CN(C(=O)OC(C)(C)C)C3)CC2)CC1
InChIInChI=1S/C45H56F2N8O7/c1-7-29-22-31(51-38-39-49-23-34(55(39)21-16-48-38)33-10-11-35(60-5)37(47)36(33)46)8-9-32(29)40(56)50-27-45(42(58)61-6)14-19-53(20-15-45)41(57)30-12-17-52(18-13-30)24-28-25-54(26-28)43(59)62-44(2,3)4/h8-11,16,21-23,28,30H,7,12-15,17-20,24-27H2,1-6H3,(H,48,51)(H,50,56)
InChIKeyMCYQKMGPKVAJJB-UHFFFAOYSA-N
MW858.99 g/mol
LogP6.08
Rot. Bonds12

About methyl 4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate

methyl 4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate (PubChem CID 162384560) has the molecular formula C45H56F2N8O7 and a molecular weight of 858.99 g/mol. Its IUPAC name is methyl 4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
PubChem CID162384560
Molecular FormulaC45H56F2N8O7
Molecular Weight858.99 g/mol
Exact Mass858.42
IUPAC Namemethyl 4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC1(C(=O)OC)CCN(C(=O)C2CCN(CC3CN(C(=O)OC(C)(C)C)C3)CC2)CC1
InChIInChI=1S/C45H56F2N8O7/c1-7-29-22-31(51-38-39-49-23-34(55(39)21-16-48-38)33-10-11-35(60-5)37(47)36(33)46)8-9-32(29)40(56)50-27-45(42(58)61-6)14-19-53(20-15-45)41(57)30-12-17-52(18-13-30)24-28-25-54(26-28)43(59)62-44(2,3)4/h8-11,16,21-23,28,30H,7,12-15,17-20,24-27H2,1-6H3,(H,48,51)(H,50,56)
InChIKeyMCYQKMGPKVAJJB-UHFFFAOYSA-N
XLogP6.08
TPSA159.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.99
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate (CID 162384560) is methyl 4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCC1(C(=O)OC)CCN(C(=O)C2CCN(CC3CN(C(=O)OC(C)(C)C)C3)CC2)CC1.
What is the InChIKey of methyl 4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is MCYQKMGPKVAJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56F2N8O7/c1-7-29-22-31(51-38-39-49-23-34(55(39)21-16-48-38)33-10-11-35(60-5)37(47)36(33)46)8-9-32(29)40(56)50-27-45(42(58)61-6)14-19-53(20-15-45)41(57)30-12-17-52(18-13-30)24-28-25-54(26-28)43(59)62-44(2,3)4/h8-11,16,21-23,28,30H,7,12-15,17-20,24-27H2,1-6H3,(H,48,51)(H,50,56).
What are the key properties of methyl 4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate?
methyl 4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 858.99 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]methyl]-1-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 162384560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).