methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H50F4N8O6 — CID 57334461

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(N5CCN(C(=O)[C@H]6CC6(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
InChIInChI=1S/C44H50F4N8O6/c1-24(2)37(53-42(60)61-6)41(59)56-15-7-8-34(56)38-50-22-33(51-38)27-11-9-26(10-12-27)29-18-31(45)32(19-35(29)62-44(46,47)48)52-39(57)28-13-14-36(49-21-28)55-17-16-54(23-25(55)3)40(58)30-20-43(30,4)5/h9-14,18-19,21-22,24-25,30,34,37H,7-8,15-17,20,23H2,1-6H3,(H,50,51)(H,52,57)(H,53,60)/t25-,30-,34+,37+/m1/s1
InChIKeyUELFYCBCVOYVCD-JKIRTCJRSA-N
MW862.93 g/mol
LogP7.56
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57334461) has the molecular formula C44H50F4N8O6 and a molecular weight of 862.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID57334461
Molecular FormulaC44H50F4N8O6
Molecular Weight862.93 g/mol
Exact Mass862.38
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(N5CCN(C(=O)[C@H]6CC6(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
InChIInChI=1S/C44H50F4N8O6/c1-24(2)37(53-42(60)61-6)41(59)56-15-7-8-34(56)38-50-22-33(51-38)27-11-9-26(10-12-27)29-18-31(45)32(19-35(29)62-44(46,47)48)52-39(57)28-13-14-36(49-21-28)55-17-16-54(23-25(55)3)40(58)30-20-43(30,4)5/h9-14,18-19,21-22,24-25,30,34,37H,7-8,15-17,20,23H2,1-6H3,(H,50,51)(H,52,57)(H,53,60)/t25-,30-,34+,37+/m1/s1
InChIKeyUELFYCBCVOYVCD-JKIRTCJRSA-N
XLogP7.56
TPSA162.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.93
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57334461) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(N5CCN(C(=O)[C@H]6CC6(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UELFYCBCVOYVCD-JKIRTCJRSA-N. The full InChI is InChI=1S/C44H50F4N8O6/c1-24(2)37(53-42(60)61-6)41(59)56-15-7-8-34(56)38-50-22-33(51-38)27-11-9-26(10-12-27)29-18-31(45)32(19-35(29)62-44(46,47)48)52-39(57)28-13-14-36(49-21-28)55-17-16-54(23-25(55)3)40(58)30-20-43(30,4)5/h9-14,18-19,21-22,24-25,30,34,37H,7-8,15-17,20,23H2,1-6H3,(H,50,51)(H,52,57)(H,53,60)/t25-,30-,34+,37+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 862.93 g/mol, XLogP of 7.56, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57334461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).