methyl N-[2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluorophenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C40H46ClFN8O5 — CID 129190211

About methyl N-[2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluorophenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluorophenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 129190211) has the molecular formula C40H46ClFN8O5 and a molecular weight of 773.31 g/mol. Its IUPAC name is methyl N-[2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluorophenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluorophenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 129190211
• Molecular Formula: C40H46ClFN8O5
• Molecular Weight: 773.31 g/mol
• Exact Mass: 772.33
• IUPAC Name: methyl N-[2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluorophenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NCC(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3Cl)cc2)[nH]1
• InChI: InChI=1S/C40H46ClFN8O5/c1-23-15-33(50(21-23)35(51)20-45-39(54)55-6)36-44-19-32(46-36)26-9-7-25(8-10-26)28-16-30(42)31(17-29(28)41)47-37(52)27-11-12-34(43-18-27)49-14-13-48(22-24(49)2)38(53)40(3,4)5/h7-12,16-19,23-24,33H,13-15,20-22H2,1-6H3,(H,44,46)(H,45,54)(H,47,52)/t23-,24+,33-/m0/s1
• InChIKey: LBDKIRTYUXLXCQ-LOTJKCTMSA-N
• XLogP: 6.53
• TPSA: 152.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.31
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluorophenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluorophenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 129190211) is methyl N-[2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluorophenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluorophenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluorophenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3Cl)cc2)[nH]1.

What is the InChIKey of methyl N-[2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluorophenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is LBDKIRTYUXLXCQ-LOTJKCTMSA-N. The full InChI is InChI=1S/C40H46ClFN8O5/c1-23-15-33(50(21-23)35(51)20-45-39(54)55-6)36-44-19-32(46-36)26-9-7-25(8-10-26)28-16-30(42)31(17-29(28)41)47-37(52)27-11-12-34(43-18-27)49-14-13-48(22-24(49)2)38(53)40(3,4)5/h7-12,16-19,23-24,33H,13-15,20-22H2,1-6H3,(H,44,46)(H,45,54)(H,47,52)/t23-,24+,33-/m0/s1.

What are the key properties of methyl N-[2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluorophenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluorophenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 773.31 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluorophenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 129190211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).