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

C48H58ClF3N8O7 — CID 163678599

IUPACmethyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-propan-2-ylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](C(C)C)C[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1
InChIInChI=1S/C48H58ClF3N8O7/c1-27(2)33-20-38(60(26-33)44(62)41(57-46(64)65-7)31-14-18-66-19-15-31)42-54-24-37(55-42)30-10-8-29(9-11-30)34-21-35(49)36(22-39(34)67-48(50,51)52)56-43(61)32-12-13-40(53-23-32)59-17-16-58(25-28(59)3)45(63)47(4,5)6/h8-13,21-24,27-28,31,33,38,41H,14-20,25-26H2,1-7H3,(H,54,55)(H,56,61)(H,57,64)/t28-,33-,38+,41+/m1/s1
InChIKeyJIWWGNXHNGEFTO-JRCWGOIUSA-N
MW951.49 g/mol
LogP8.72
Rot. Bonds11

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

methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-propan-2-ylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 163678599) has the molecular formula C48H58ClF3N8O7 and a molecular weight of 951.49 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-propan-2-ylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-propan-2-ylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID163678599
Molecular FormulaC48H58ClF3N8O7
Molecular Weight951.49 g/mol
Exact Mass950.41
IUPAC Namemethyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-propan-2-ylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](C(C)C)C[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1
InChIInChI=1S/C48H58ClF3N8O7/c1-27(2)33-20-38(60(26-33)44(62)41(57-46(64)65-7)31-14-18-66-19-15-31)42-54-24-37(55-42)30-10-8-29(9-11-30)34-21-35(49)36(22-39(34)67-48(50,51)52)56-43(61)32-12-13-40(53-23-32)59-17-16-58(25-28(59)3)45(63)47(4,5)6/h8-13,21-24,27-28,31,33,38,41H,14-20,25-26H2,1-7H3,(H,54,55)(H,56,61)(H,57,64)/t28-,33-,38+,41+/m1/s1
InChIKeyJIWWGNXHNGEFTO-JRCWGOIUSA-N
XLogP8.72
TPSA171.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.49
LogP ≤ 58.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-propan-2-ylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-propan-2-ylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-propan-2-ylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 163678599) is methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-propan-2-ylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-propan-2-ylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-propan-2-ylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H](C(C)C)C[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1.
What is the InChIKey of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-propan-2-ylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is JIWWGNXHNGEFTO-JRCWGOIUSA-N. The full InChI is InChI=1S/C48H58ClF3N8O7/c1-27(2)33-20-38(60(26-33)44(62)41(57-46(64)65-7)31-14-18-66-19-15-31)42-54-24-37(55-42)30-10-8-29(9-11-30)34-21-35(49)36(22-39(34)67-48(50,51)52)56-43(61)32-12-13-40(53-23-32)59-17-16-58(25-28(59)3)45(63)47(4,5)6/h8-13,21-24,27-28,31,33,38,41H,14-20,25-26H2,1-7H3,(H,54,55)(H,56,61)(H,57,64)/t28-,33-,38+,41+/m1/s1.
What are the key properties of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-propan-2-ylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-propan-2-ylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 951.49 g/mol, XLogP of 8.72, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-propan-2-ylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 163678599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).