tert-butyl 4-[5-[[2-chloro-4-[4-[2-[4-cyano-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate

C40H41ClF3N9O7 — CID 134568178

IUPACtert-butyl 4-[5-[[2-chloro-4-[4-[2-[4-cyano-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)NCC(=O)N1CC(C#N)CC1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cc3OC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C40H41ClF3N9O7/c1-39(2,3)60-38(57)52-13-11-51(12-14-52)33-10-9-26(19-46-33)36(55)50-29-17-32(59-40(42,43)44)27(16-28(29)41)24-5-7-25(8-6-24)30-20-47-35(49-30)31-15-23(18-45)22-53(31)34(54)21-48-37(56)58-4/h5-10,16-17,19-20,23,31H,11-15,21-22H2,1-4H3,(H,47,49)(H,48,56)(H,50,55)
InChIKeyFUHRCGYHAJUMJN-UHFFFAOYSA-N
MW852.27 g/mol
LogP6.77
Rot. Bonds9

About tert-butyl 4-[5-[[2-chloro-4-[4-[2-[4-cyano-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[[2-chloro-4-[4-[2-[4-cyano-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 134568178) has the molecular formula C40H41ClF3N9O7 and a molecular weight of 852.27 g/mol. Its IUPAC name is tert-butyl 4-[5-[[2-chloro-4-[4-[2-[4-cyano-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[2-chloro-4-[4-[2-[4-cyano-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID134568178
Molecular FormulaC40H41ClF3N9O7
Molecular Weight852.27 g/mol
Exact Mass851.28
IUPAC Nametert-butyl 4-[5-[[2-chloro-4-[4-[2-[4-cyano-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)NCC(=O)N1CC(C#N)CC1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cc3OC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C40H41ClF3N9O7/c1-39(2,3)60-38(57)52-13-11-51(12-14-52)33-10-9-26(19-46-33)36(55)50-29-17-32(59-40(42,43)44)27(16-28(29)41)24-5-7-25(8-6-24)30-20-47-35(49-30)31-15-23(18-45)22-53(31)34(54)21-48-37(56)58-4/h5-10,16-17,19-20,23,31H,11-15,21-22H2,1-4H3,(H,47,49)(H,48,56)(H,50,55)
InChIKeyFUHRCGYHAJUMJN-UHFFFAOYSA-N
XLogP6.77
TPSA195.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.27
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[5-[[2-chloro-4-[4-[2-[4-cyano-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

methyl N-[2-[2-[4-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 134568095
N-[2-chloro-4-[4-[2-(1,4-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 134568179
N-[2-chloro-4-[4-[2-(4-methoxypyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide
CID 134568271
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
methyl N-[1-[2-[5-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 78110316
methyl N-[2-[2-[5-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate
CID 123172714
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-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;dihydrochloride
CID 126483003
methyl N-[1-[2-[5-[4-[5-chloro-4-[[6-[2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 78109252
methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129190223
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
methyl N-[1-[2-[5-[4-[5-chloro-4-[[6-[4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123704802
methyl N-[1-[2-[5-[4-[5-chloro-4-[[6-[2-methyl-4-(2-methylpyrrolidine-2-carbonyl)piperazin-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 77302682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[2-chloro-4-[4-[2-[4-cyano-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[2-chloro-4-[4-[2-[4-cyano-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate (CID 134568178) is tert-butyl 4-[5-[[2-chloro-4-[4-[2-[4-cyano-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[2-chloro-4-[4-[2-[4-cyano-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[2-chloro-4-[4-[2-[4-cyano-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate is COC(=O)NCC(=O)N1CC(C#N)CC1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cc3OC(F)(F)F)cc2)[nH]1.
What is the InChIKey of tert-butyl 4-[5-[[2-chloro-4-[4-[2-[4-cyano-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is FUHRCGYHAJUMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41ClF3N9O7/c1-39(2,3)60-38(57)52-13-11-51(12-14-52)33-10-9-26(19-46-33)36(55)50-29-17-32(59-40(42,43)44)27(16-28(29)41)24-5-7-25(8-6-24)30-20-47-35(49-30)31-15-23(18-45)22-53(31)34(54)21-48-37(56)58-4/h5-10,16-17,19-20,23,31H,11-15,21-22H2,1-4H3,(H,47,49)(H,48,56)(H,50,55).
What are the key properties of tert-butyl 4-[5-[[2-chloro-4-[4-[2-[4-cyano-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[[2-chloro-4-[4-[2-[4-cyano-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 852.27 g/mol, XLogP of 6.77, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[2-chloro-4-[4-[2-[4-cyano-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 134568178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).