3-[4-[2-chloro-4-[[5-[4-[1-[2-[(6-cyano-3-pyridinyl)amino]-2-oxoethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium

C42H45ClF2N11O4+ — CID 166474641

IUPAC3-[4-[2-chloro-4-[[5-[4-[1-[2-[(6-cyano-3-pyridinyl)amino]-2-oxoethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium
SMILESCCC(CC[NH+](C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn(CC(=O)Nc6ccc(C#N)nc6)nc5C)c(F)c4F)n3C)cc2Cl)CC1
InChIInChI=1S/C42H44ClF2N11O4/c1-6-26(13-14-52(3)4)41(59)54-15-17-55(18-16-54)42(60)31-10-9-27(19-34(31)43)50-40(58)39-48-22-35(53(39)5)32-12-11-30(37(44)38(32)45)33-23-56(51-25(33)2)24-36(57)49-29-8-7-28(20-46)47-21-29/h7-12,19,21-23,26H,6,13-18,24H2,1-5H3,(H,49,57)(H,50,58)/p+1
InChIKeyNNDRRCVFDJXLEW-UHFFFAOYSA-O
MW841.34 g/mol
LogP4.19
Rot. Bonds13

About 3-[4-[2-chloro-4-[[5-[4-[1-[2-[(6-cyano-3-pyridinyl)amino]-2-oxoethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium

3-[4-[2-chloro-4-[[5-[4-[1-[2-[(6-cyano-3-pyridinyl)amino]-2-oxoethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium (PubChem CID 166474641) has the molecular formula C42H45ClF2N11O4+ and a molecular weight of 841.34 g/mol. Its IUPAC name is 3-[4-[2-chloro-4-[[5-[4-[1-[2-[(6-cyano-3-pyridinyl)amino]-2-oxoethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium.

Molecular Properties

Compound Name3-[4-[2-chloro-4-[[5-[4-[1-[2-[(6-cyano-3-pyridinyl)amino]-2-oxoethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium
PubChem CID166474641
Molecular FormulaC42H45ClF2N11O4+
Molecular Weight841.34 g/mol
Exact Mass840.33
IUPAC Name3-[4-[2-chloro-4-[[5-[4-[1-[2-[(6-cyano-3-pyridinyl)amino]-2-oxoethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium
SMILESCCC(CC[NH+](C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn(CC(=O)Nc6ccc(C#N)nc6)nc5C)c(F)c4F)n3C)cc2Cl)CC1
InChIInChI=1S/C42H44ClF2N11O4/c1-6-26(13-14-52(3)4)41(59)54-15-17-55(18-16-54)42(60)31-10-9-27(19-34(31)43)50-40(58)39-48-22-35(53(39)5)32-12-11-30(37(44)38(32)45)33-23-56(51-25(33)2)24-36(57)49-29-8-7-28(20-46)47-21-29/h7-12,19,21-23,26H,6,13-18,24H2,1-5H3,(H,49,57)(H,50,58)/p+1
InChIKeyNNDRRCVFDJXLEW-UHFFFAOYSA-O
XLogP4.19
TPSA175.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500841.34
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[2-chloro-4-[[5-[4-[1-[2-[(6-cyano-3-pyridinyl)amino]-2-oxoethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-chloro-4-[[5-[4-[1-[2-[(6-cyano-3-pyridinyl)amino]-2-oxoethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium?
The IUPAC name of 3-[4-[2-chloro-4-[[5-[4-[1-[2-[(6-cyano-3-pyridinyl)amino]-2-oxoethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium (CID 166474641) is 3-[4-[2-chloro-4-[[5-[4-[1-[2-[(6-cyano-3-pyridinyl)amino]-2-oxoethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium.
What is the SMILES notation for 3-[4-[2-chloro-4-[[5-[4-[1-[2-[(6-cyano-3-pyridinyl)amino]-2-oxoethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium?
The canonical SMILES for 3-[4-[2-chloro-4-[[5-[4-[1-[2-[(6-cyano-3-pyridinyl)amino]-2-oxoethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium is CCC(CC[NH+](C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn(CC(=O)Nc6ccc(C#N)nc6)nc5C)c(F)c4F)n3C)cc2Cl)CC1.
What is the InChIKey of 3-[4-[2-chloro-4-[[5-[4-[1-[2-[(6-cyano-3-pyridinyl)amino]-2-oxoethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium?
The InChIKey is NNDRRCVFDJXLEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H44ClF2N11O4/c1-6-26(13-14-52(3)4)41(59)54-15-17-55(18-16-54)42(60)31-10-9-27(19-34(31)43)50-40(58)39-48-22-35(53(39)5)32-12-11-30(37(44)38(32)45)33-23-56(51-25(33)2)24-36(57)49-29-8-7-28(20-46)47-21-29/h7-12,19,21-23,26H,6,13-18,24H2,1-5H3,(H,49,57)(H,50,58)/p+1.
What are the key properties of 3-[4-[2-chloro-4-[[5-[4-[1-[2-[(6-cyano-3-pyridinyl)amino]-2-oxoethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium?
3-[4-[2-chloro-4-[[5-[4-[1-[2-[(6-cyano-3-pyridinyl)amino]-2-oxoethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium has a molecular weight of 841.34 g/mol, XLogP of 4.19, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-chloro-4-[[5-[4-[1-[2-[(6-cyano-3-pyridinyl)amino]-2-oxoethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium is sourced from PubChem (CID 166474641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).