3-[4-[2-chloro-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium

C36H42ClF4N8O3+ — CID 162384623

IUPAC3-[4-[2-chloro-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium
SMILESCCC(CC[NH+](C)CC1CCNC1)C(=O)N1CCN(C(=O)c2ccc(Nc3nccn4c(-c5ccc(OC(F)F)c(F)c5F)cnc34)cc2Cl)CC1
InChIInChI=1S/C36H41ClF4N8O3/c1-3-23(9-12-46(2)21-22-8-10-42-19-22)34(50)47-14-16-48(17-15-47)35(51)25-5-4-24(18-27(25)37)45-32-33-44-20-28(49(33)13-11-43-32)26-6-7-29(52-36(40)41)31(39)30(26)38/h4-7,11,13,18,20,22-23,36,42H,3,8-10,12,14-17,19,21H2,1-2H3,(H,43,45)/p+1
InChIKeyYQYCXLUOQMPVKN-UHFFFAOYSA-O
MW746.23 g/mol
LogP4.50
Rot. Bonds13

About 3-[4-[2-chloro-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium

3-[4-[2-chloro-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium (PubChem CID 162384623) has the molecular formula C36H42ClF4N8O3+ and a molecular weight of 746.23 g/mol. Its IUPAC name is 3-[4-[2-chloro-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium.

Molecular Properties

Compound Name3-[4-[2-chloro-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium
PubChem CID162384623
Molecular FormulaC36H42ClF4N8O3+
Molecular Weight746.23 g/mol
Exact Mass745.30
IUPAC Name3-[4-[2-chloro-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium
SMILESCCC(CC[NH+](C)CC1CCNC1)C(=O)N1CCN(C(=O)c2ccc(Nc3nccn4c(-c5ccc(OC(F)F)c(F)c5F)cnc34)cc2Cl)CC1
InChIInChI=1S/C36H41ClF4N8O3/c1-3-23(9-12-46(2)21-22-8-10-42-19-22)34(50)47-14-16-48(17-15-47)35(51)25-5-4-24(18-27(25)37)45-32-33-44-20-28(49(33)13-11-43-32)26-6-7-29(52-36(40)41)31(39)30(26)38/h4-7,11,13,18,20,22-23,36,42H,3,8-10,12,14-17,19,21H2,1-2H3,(H,43,45)/p+1
InChIKeyYQYCXLUOQMPVKN-UHFFFAOYSA-O
XLogP4.50
TPSA108.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.23
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[4-[2-chloro-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium
CID 166463626
[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone;hydrochloride
CID 175841216
N-[[1-(azetidin-3-ylmethyl)piperidin-4-yl]methyl]-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 156780635
[1-(azetidin-3-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]methyl-[1-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperidine-4-carbonyl]carbamic acid
CID 169081369
N-[2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide
CID 162384322
2-[4-[8-[3-ethyl-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile
CID 154943483
2-[2,3-difluoro-4-[8-[3-methyl-4-[4-[(3R)-pyrrolidine-3-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]phenoxy]acetonitrile;formic acid
CID 175841156
2-[4-[8-[3-chloro-4-[4-[(3S)-3-(hydroxymethyl)piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-2,3-difluorophenoxy]acetonitrile
CID 154943923
2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl-trimethylazanium
CID 162384792
bis(N-[[1-(azetidin-3-ylmethyl)-1-methylpyrrolidin-1-ium-3-yl]methyl]-1-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperidine-4-carboxamide);2,2,2-trifluoroacetate;formate
CID 162384416
1-[2-[4-[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxylic acid
CID 154943984
N-(1-aminopropan-2-yl)-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 168735220

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-chloro-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium?
The IUPAC name of 3-[4-[2-chloro-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium (CID 162384623) is 3-[4-[2-chloro-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium.
What is the SMILES notation for 3-[4-[2-chloro-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium?
The canonical SMILES for 3-[4-[2-chloro-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium is CCC(CC[NH+](C)CC1CCNC1)C(=O)N1CCN(C(=O)c2ccc(Nc3nccn4c(-c5ccc(OC(F)F)c(F)c5F)cnc34)cc2Cl)CC1.
What is the InChIKey of 3-[4-[2-chloro-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium?
The InChIKey is YQYCXLUOQMPVKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H41ClF4N8O3/c1-3-23(9-12-46(2)21-22-8-10-42-19-22)34(50)47-14-16-48(17-15-47)35(51)25-5-4-24(18-27(25)37)45-32-33-44-20-28(49(33)13-11-43-32)26-6-7-29(52-36(40)41)31(39)30(26)38/h4-7,11,13,18,20,22-23,36,42H,3,8-10,12,14-17,19,21H2,1-2H3,(H,43,45)/p+1.
What are the key properties of 3-[4-[2-chloro-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium?
3-[4-[2-chloro-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium has a molecular weight of 746.23 g/mol, XLogP of 4.50, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-chloro-4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium is sourced from PubChem (CID 162384623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).