3-[4-[2-chloro-4-[[5-[4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium

C38H44ClF2N8O4+ — CID 166474401

IUPAC3-[4-[2-chloro-4-[[5-[4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazol-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[nH]c5C5=CCOCC5)c(F)c4F)n3C)cc2Cl)CC1
InChIInChI=1S/C38H43ClF2N8O4/c1-5-23(10-13-46(2)3)37(51)48-14-16-49(17-15-48)38(52)27-7-6-25(20-30(27)39)44-36(50)35-42-22-31(47(35)4)28-9-8-26(32(40)33(28)41)29-21-43-45-34(29)24-11-18-53-19-12-24/h6-9,11,20-23H,5,10,12-19H2,1-4H3,(H,43,45)(H,44,50)/p+1
InChIKeyDJGJJKZCRJITPE-UHFFFAOYSA-O
MW750.27 g/mol
LogP4.31
Rot. Bonds11

About 3-[4-[2-chloro-4-[[5-[4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium

3-[4-[2-chloro-4-[[5-[4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium (PubChem CID 166474401) has the molecular formula C38H44ClF2N8O4+ and a molecular weight of 750.27 g/mol. Its IUPAC name is 3-[4-[2-chloro-4-[[5-[4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazol-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-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium
PubChem CID166474401
Molecular FormulaC38H44ClF2N8O4+
Molecular Weight750.27 g/mol
Exact Mass749.31
IUPAC Name3-[4-[2-chloro-4-[[5-[4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazol-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[nH]c5C5=CCOCC5)c(F)c4F)n3C)cc2Cl)CC1
InChIInChI=1S/C38H43ClF2N8O4/c1-5-23(10-13-46(2)3)37(51)48-14-16-49(17-15-48)38(52)27-7-6-25(20-30(27)39)44-36(50)35-42-22-31(47(35)4)28-9-8-26(32(40)33(28)41)29-21-43-45-34(29)24-11-18-53-19-12-24/h6-9,11,20-23H,5,10,12-19H2,1-4H3,(H,43,45)(H,44,50)/p+1
InChIKeyDJGJJKZCRJITPE-UHFFFAOYSA-O
XLogP4.31
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.27
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-[2-chloro-4-[[5-[4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazol-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-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazol-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-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium (CID 166474401) is 3-[4-[2-chloro-4-[[5-[4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazol-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-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazol-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-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazol-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[nH]c5C5=CCOCC5)c(F)c4F)n3C)cc2Cl)CC1.
What is the InChIKey of 3-[4-[2-chloro-4-[[5-[4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium?
The InChIKey is DJGJJKZCRJITPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H43ClF2N8O4/c1-5-23(10-13-46(2)3)37(51)48-14-16-49(17-15-48)38(52)27-7-6-25(20-30(27)39)44-36(50)35-42-22-31(47(35)4)28-9-8-26(32(40)33(28)41)29-21-43-45-34(29)24-11-18-53-19-12-24/h6-9,11,20-23H,5,10,12-19H2,1-4H3,(H,43,45)(H,44,50)/p+1.
What are the key properties of 3-[4-[2-chloro-4-[[5-[4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium?
3-[4-[2-chloro-4-[[5-[4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium has a molecular weight of 750.27 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-chloro-4-[[5-[4-[5-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium is sourced from PubChem (CID 166474401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).