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

C42H44F4N10O6 — CID 57334912

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-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)c6cnc[nH]6)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
InChIInChI=1S/C42H44F4N10O6/c1-23(2)36(53-41(60)61-4)40(59)56-13-5-6-33(56)37-49-20-31(51-37)26-9-7-25(8-10-26)28-16-29(43)30(17-34(28)62-42(44,45)46)52-38(57)27-11-12-35(48-18-27)55-15-14-54(21-24(55)3)39(58)32-19-47-22-50-32/h7-12,16-20,22-24,33,36H,5-6,13-15,21H2,1-4H3,(H,47,50)(H,49,51)(H,52,57)(H,53,60)/t24-,33+,36+/m1/s1
InChIKeyAAGXUNIFIPSRGP-LKECHTOISA-N
MW860.87 g/mol
LogP6.55
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-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-[5-fluoro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57334912) has the molecular formula C42H44F4N10O6 and a molecular weight of 860.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-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-[5-fluoro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID57334912
Molecular FormulaC42H44F4N10O6
Molecular Weight860.87 g/mol
Exact Mass860.34
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-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)c6cnc[nH]6)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
InChIInChI=1S/C42H44F4N10O6/c1-23(2)36(53-41(60)61-4)40(59)56-13-5-6-33(56)37-49-20-31(51-37)26-9-7-25(8-10-26)28-16-29(43)30(17-34(28)62-42(44,45)46)52-38(57)27-11-12-35(48-18-27)55-15-14-54(21-24(55)3)39(58)32-19-47-22-50-32/h7-12,16-20,22-24,33,36H,5-6,13-15,21H2,1-4H3,(H,47,50)(H,49,51)(H,52,57)(H,53,60)/t24-,33+,36+/m1/s1
InChIKeyAAGXUNIFIPSRGP-LKECHTOISA-N
XLogP6.55
TPSA190.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.87
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-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-[5-fluoro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-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-[5-fluoro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57334912) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-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-[5-fluoro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-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-[5-fluoro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-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)c6cnc[nH]6)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-[5-fluoro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AAGXUNIFIPSRGP-LKECHTOISA-N. The full InChI is InChI=1S/C42H44F4N10O6/c1-23(2)36(53-41(60)61-4)40(59)56-13-5-6-33(56)37-49-20-31(51-37)26-9-7-25(8-10-26)28-16-29(43)30(17-34(28)62-42(44,45)46)52-38(57)27-11-12-35(48-18-27)55-15-14-54(21-24(55)3)39(58)32-19-47-22-50-32/h7-12,16-20,22-24,33,36H,5-6,13-15,21H2,1-4H3,(H,47,50)(H,49,51)(H,52,57)(H,53,60)/t24-,33+,36+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-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-[5-fluoro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 860.87 g/mol, XLogP of 6.55, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57334912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).