6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-N-[4-[4-[2-[(2S,4S)-1-hydroxy-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C33H34F3N7O4 — CID 129190302

IUPAC6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-N-[4-[4-[2-[(2S,4S)-1-hydroxy-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(NC(=O)c5ccc(N6CCN(C=O)C[C@H]6C)nc5)cc4OC(F)(F)F)cc3)[nH]2)N(O)C1
InChIInChI=1S/C33H34F3N7O4/c1-20-13-28(43(46)17-20)31-38-16-27(40-31)23-5-3-22(4-6-23)26-9-8-25(14-29(26)47-33(34,35)36)39-32(45)24-7-10-30(37-15-24)42-12-11-41(19-44)18-21(42)2/h3-10,14-16,19-21,28,46H,11-13,17-18H2,1-2H3,(H,38,40)(H,39,45)/t20-,21+,28-/m0/s1
InChIKeyOGHFXQJBQHMCMR-GTNJKRJXSA-N
MW649.67 g/mol
LogP5.73
Rot. Bonds8

About 6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-N-[4-[4-[2-[(2S,4S)-1-hydroxy-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-N-[4-[4-[2-[(2S,4S)-1-hydroxy-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 129190302) has the molecular formula C33H34F3N7O4 and a molecular weight of 649.67 g/mol. Its IUPAC name is 6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-N-[4-[4-[2-[(2S,4S)-1-hydroxy-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-N-[4-[4-[2-[(2S,4S)-1-hydroxy-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID129190302
Molecular FormulaC33H34F3N7O4
Molecular Weight649.67 g/mol
Exact Mass649.26
IUPAC Name6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-N-[4-[4-[2-[(2S,4S)-1-hydroxy-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(NC(=O)c5ccc(N6CCN(C=O)C[C@H]6C)nc5)cc4OC(F)(F)F)cc3)[nH]2)N(O)C1
InChIInChI=1S/C33H34F3N7O4/c1-20-13-28(43(46)17-20)31-38-16-27(40-31)23-5-3-22(4-6-23)26-9-8-25(14-29(26)47-33(34,35)36)39-32(45)24-7-10-30(37-15-24)42-12-11-41(19-44)18-21(42)2/h3-10,14-16,19-21,28,46H,11-13,17-18H2,1-2H3,(H,38,40)(H,39,45)/t20-,21+,28-/m0/s1
InChIKeyOGHFXQJBQHMCMR-GTNJKRJXSA-N
XLogP5.73
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.67
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-N-[4-[4-[2-[(2S,4S)-1-hydroxy-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide with MolForge

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Related Compounds

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-[2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfinylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 129190269
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
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethylpiperazin-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 67495012
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
[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-methylpyrrolidin-1-yl]-1-[(2S,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamic acid
CID 134562009
tert-butyl (2S,4S)-2-[5-[4-[2-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-6-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 118875094
tert-butyl (3R)-4-[5-[[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 67517144
methyl N-[1-[2-[5-[6-[4-[[6-[4-(2,2-dimethylcyclopropanecarbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77302771
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-[1-[2-[5-[4-[4-[[6-[4-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123753880

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-N-[4-[4-[2-[(2S,4S)-1-hydroxy-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-N-[4-[4-[2-[(2S,4S)-1-hydroxy-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 129190302) is 6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-N-[4-[4-[2-[(2S,4S)-1-hydroxy-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-N-[4-[4-[2-[(2S,4S)-1-hydroxy-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-N-[4-[4-[2-[(2S,4S)-1-hydroxy-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is C[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(NC(=O)c5ccc(N6CCN(C=O)C[C@H]6C)nc5)cc4OC(F)(F)F)cc3)[nH]2)N(O)C1.
What is the InChIKey of 6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-N-[4-[4-[2-[(2S,4S)-1-hydroxy-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is OGHFXQJBQHMCMR-GTNJKRJXSA-N. The full InChI is InChI=1S/C33H34F3N7O4/c1-20-13-28(43(46)17-20)31-38-16-27(40-31)23-5-3-22(4-6-23)26-9-8-25(14-29(26)47-33(34,35)36)39-32(45)24-7-10-30(37-15-24)42-12-11-41(19-44)18-21(42)2/h3-10,14-16,19-21,28,46H,11-13,17-18H2,1-2H3,(H,38,40)(H,39,45)/t20-,21+,28-/m0/s1.
What are the key properties of 6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-N-[4-[4-[2-[(2S,4S)-1-hydroxy-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-N-[4-[4-[2-[(2S,4S)-1-hydroxy-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 649.67 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-N-[4-[4-[2-[(2S,4S)-1-hydroxy-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 129190302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).