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

C38H42ClF3N8O4 — CID 67495843

About methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-(2-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-(2-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67495843) has the molecular formula C38H42ClF3N8O4 and a molecular weight of 767.25 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-(2-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-(2-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67495843
• Molecular Formula: C38H42ClF3N8O4
• Molecular Weight: 767.25 g/mol
• Exact Mass: 766.30
• IUPAC Name: methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-(2-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCNCC5C)nc4)cc3C(F)(F)F)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C38H42ClF3N8O4/c1-21(2)33(48-37(53)54-4)36(52)50-14-5-6-31(50)34-45-20-30(46-34)24-9-7-23(8-10-24)26-16-28(39)29(17-27(26)38(40,41)42)47-35(51)25-11-12-32(44-19-25)49-15-13-43-18-22(49)3/h7-12,16-17,19-22,31,33,43H,5-6,13-15,18H2,1-4H3,(H,45,46)(H,47,51)(H,48,53)/t22?,31?,33-/m0/s1
• InChIKey: VVOFRQPXMIAFDV-MHXTWFNFSA-N
• XLogP: 6.91
• TPSA: 144.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.25
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-(2-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-(2-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67495843) is methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-(2-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]-2-(trifluoromethyl)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-[2-[5-[4-[5-chloro-4-[[6-(2-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-(2-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCNCC5C)nc4)cc3C(F)(F)F)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-(2-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VVOFRQPXMIAFDV-MHXTWFNFSA-N. The full InChI is InChI=1S/C38H42ClF3N8O4/c1-21(2)33(48-37(53)54-4)36(52)50-14-5-6-31(50)34-45-20-30(46-34)24-9-7-23(8-10-24)26-16-28(39)29(17-27(26)38(40,41)42)47-35(51)25-11-12-32(44-19-25)49-15-13-43-18-22(49)3/h7-12,16-17,19-22,31,33,43H,5-6,13-15,18H2,1-4H3,(H,45,46)(H,47,51)(H,48,53)/t22?,31?,33-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-(2-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-(2-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 767.25 g/mol, XLogP of 6.91, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-(2-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67495843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).