6-[4-(2,2-dimethylcyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-N-[2-methyl-6-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]pyridine-3-carboxamide

C43H55N9O3 — CID 77451390

IUPAC6-[4-(2,2-dimethylcyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-N-[2-methyl-6-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]pyridine-3-carboxamide
SMILESCNC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(NC(=O)c4ccc(N5CC(C)N(C(=O)C6CC6(C)C)CC5C)nc4)c(C)n3)cc2)[nH]1)C(C)C
InChIInChI=1S/C43H55N9O3/c1-25(2)38(44-8)42(55)50-19-9-10-36(50)39-46-22-35(48-39)30-13-11-29(12-14-30)34-17-16-33(28(5)47-34)49-40(53)31-15-18-37(45-21-31)51-23-27(4)52(24-26(51)3)41(54)32-20-43(32,6)7/h11-18,21-22,25-27,32,36,38,44H,9-10,19-20,23-24H2,1-8H3,(H,46,48)(H,49,53)
InChIKeyLSMRPRQTLJWUOH-UHFFFAOYSA-N
MW745.97 g/mol
LogP6.47
Rot. Bonds10

About 6-[4-(2,2-dimethylcyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-N-[2-methyl-6-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]pyridine-3-carboxamide

6-[4-(2,2-dimethylcyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-N-[2-methyl-6-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]pyridine-3-carboxamide (PubChem CID 77451390) has the molecular formula C43H55N9O3 and a molecular weight of 745.97 g/mol. Its IUPAC name is 6-[4-(2,2-dimethylcyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-N-[2-methyl-6-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(2,2-dimethylcyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-N-[2-methyl-6-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]pyridine-3-carboxamide
PubChem CID77451390
Molecular FormulaC43H55N9O3
Molecular Weight745.97 g/mol
Exact Mass745.44
IUPAC Name6-[4-(2,2-dimethylcyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-N-[2-methyl-6-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]pyridine-3-carboxamide
SMILESCNC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(NC(=O)c4ccc(N5CC(C)N(C(=O)C6CC6(C)C)CC5C)nc4)c(C)n3)cc2)[nH]1)C(C)C
InChIInChI=1S/C43H55N9O3/c1-25(2)38(44-8)42(55)50-19-9-10-36(50)39-46-22-35(48-39)30-13-11-29(12-14-30)34-17-16-33(28(5)47-34)49-40(53)31-15-18-37(45-21-31)51-23-27(4)52(24-26(51)3)41(54)32-20-43(32,6)7/h11-18,21-22,25-27,32,36,38,44H,9-10,19-20,23-24H2,1-8H3,(H,46,48)(H,49,53)
InChIKeyLSMRPRQTLJWUOH-UHFFFAOYSA-N
XLogP6.47
TPSA139.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.97
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[4-(2,2-dimethylcyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-N-[2-methyl-6-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]pyridine-3-carboxamide with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 69163571
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 69163996
methyl N-[(2S)-1-[2-[5-[4-[5-chloro-4-[[6-[4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-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 67495911
methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-(1H-imidazole-5-carbonyl)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 159861355
methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-hydroxy-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118297318
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-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R,5S)-2,5-dimethyl-4-(methylcarbamoyl)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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-4-(1H-imidazole-5-carbonyl)-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;methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)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 160505702
(2S)-3-methyl-2-(methylamino)-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 150888069
(2S)-2-amino-3-methyl-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 122496255
methyl N-[1-[2-[5-[4-[5-fluoro-4-[[6-[2-methyl-4-(methylcarbamoyl)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 76514388
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67496487
tert-butyl (2S,5R)-4-[5-[[2-fluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-(trifluoromethoxy)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate
CID 87421994

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,2-dimethylcyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-N-[2-methyl-6-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-(2,2-dimethylcyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-N-[2-methyl-6-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]pyridine-3-carboxamide (CID 77451390) is 6-[4-(2,2-dimethylcyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-N-[2-methyl-6-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(2,2-dimethylcyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-N-[2-methyl-6-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(2,2-dimethylcyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-N-[2-methyl-6-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]pyridine-3-carboxamide is CNC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(NC(=O)c4ccc(N5CC(C)N(C(=O)C6CC6(C)C)CC5C)nc4)c(C)n3)cc2)[nH]1)C(C)C.
What is the InChIKey of 6-[4-(2,2-dimethylcyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-N-[2-methyl-6-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]pyridine-3-carboxamide?
The InChIKey is LSMRPRQTLJWUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55N9O3/c1-25(2)38(44-8)42(55)50-19-9-10-36(50)39-46-22-35(48-39)30-13-11-29(12-14-30)34-17-16-33(28(5)47-34)49-40(53)31-15-18-37(45-21-31)51-23-27(4)52(24-26(51)3)41(54)32-20-43(32,6)7/h11-18,21-22,25-27,32,36,38,44H,9-10,19-20,23-24H2,1-8H3,(H,46,48)(H,49,53).
What are the key properties of 6-[4-(2,2-dimethylcyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-N-[2-methyl-6-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]pyridine-3-carboxamide?
6-[4-(2,2-dimethylcyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-N-[2-methyl-6-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]pyridine-3-carboxamide has a molecular weight of 745.97 g/mol, XLogP of 6.47, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,2-dimethylcyclopropanecarbonyl)-2,5-dimethylpiperazin-1-yl]-N-[2-methyl-6-[4-[2-[1-[3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 77451390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).