methyl N-[(2S)-1-[(2S,4S)-4-carbamoyl-2-[5-[4-[5-chloro-4-[[6-[(2R)-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

C39H43ClF3N9O6 — CID 86682817

About methyl N-[(2S)-1-[(2S,4S)-4-carbamoyl-2-[5-[4-[5-chloro-4-[[6-[(2R)-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,4S)-4-carbamoyl-2-[5-[4-[5-chloro-4-[[6-[(2R)-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 86682817) has the molecular formula C39H43ClF3N9O6 and a molecular weight of 826.28 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-4-carbamoyl-2-[5-[4-[5-chloro-4-[[6-[(2R)-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 Name: methyl N-[(2S)-1-[(2S,4S)-4-carbamoyl-2-[5-[4-[5-chloro-4-[[6-[(2R)-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: 86682817
• Molecular Formula: C39H43ClF3N9O6
• Molecular Weight: 826.28 g/mol
• Exact Mass: 825.30
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-4-carbamoyl-2-[5-[4-[5-chloro-4-[[6-[(2R)-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
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C(N)=O)C[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCNC[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C39H43ClF3N9O6/c1-20(2)33(50-38(56)57-4)37(55)52-19-25(34(44)53)13-30(52)35-47-18-29(48-35)23-7-5-22(6-8-23)26-14-27(40)28(15-31(26)58-39(41,42)43)49-36(54)24-9-10-32(46-17-24)51-12-11-45-16-21(51)3/h5-10,14-15,17-18,20-21,25,30,33,45H,11-13,16,19H2,1-4H3,(H2,44,53)(H,47,48)(H,49,54)(H,50,56)/t21-,25+,30+,33+/m1/s1
• InChIKey: SMCGPWKPZDAGFZ-PIBXKYALSA-N
• XLogP: 5.50
• TPSA: 196.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.28
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-4-carbamoyl-2-[5-[4-[5-chloro-4-[[6-[(2R)-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,4S)-4-carbamoyl-2-[5-[4-[5-chloro-4-[[6-[(2R)-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 86682817) is methyl N-[(2S)-1-[(2S,4S)-4-carbamoyl-2-[5-[4-[5-chloro-4-[[6-[(2R)-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,4S)-4-carbamoyl-2-[5-[4-[5-chloro-4-[[6-[(2R)-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,4S)-4-carbamoyl-2-[5-[4-[5-chloro-4-[[6-[(2R)-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)N1C[C@@H](C(N)=O)C[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCNC[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-4-carbamoyl-2-[5-[4-[5-chloro-4-[[6-[(2R)-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 SMCGPWKPZDAGFZ-PIBXKYALSA-N. The full InChI is InChI=1S/C39H43ClF3N9O6/c1-20(2)33(50-38(56)57-4)37(55)52-19-25(34(44)53)13-30(52)35-47-18-29(48-35)23-7-5-22(6-8-23)26-14-27(40)28(15-31(26)58-39(41,42)43)49-36(54)24-9-10-32(46-17-24)51-12-11-45-16-21(51)3/h5-10,14-15,17-18,20-21,25,30,33,45H,11-13,16,19H2,1-4H3,(H2,44,53)(H,47,48)(H,49,54)(H,50,56)/t21-,25+,30+,33+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-4-carbamoyl-2-[5-[4-[5-chloro-4-[[6-[(2R)-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,4S)-4-carbamoyl-2-[5-[4-[5-chloro-4-[[6-[(2R)-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 826.28 g/mol, XLogP of 5.50, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-4-carbamoyl-2-[5-[4-[5-chloro-4-[[6-[(2R)-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 86682817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).