N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide

C31H35ClF3N10O3+ — CID 162739507

IUPACN-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
SMILESCc1cn[nH]c1-n1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CC[N+](C)(C)C5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1
InChIInChI=1S/C31H34ClF3N10O3/c1-18-14-37-39-26(18)44-16-22(25(40-44)31(33,34)35)24-15-36-27(41(24)2)28(46)38-20-5-6-21(23(32)13-20)30(48)43-10-8-42(9-11-43)29(47)19-7-12-45(3,4)17-19/h5-6,13-16,19H,7-12,17H2,1-4H3,(H-,37,38,39,46,48)/p+1
InChIKeyAZCFNPKURIGAHO-UHFFFAOYSA-O
MW688.14 g/mol
LogP3.61
Rot. Bonds6

About N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide

N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide (PubChem CID 162739507) has the molecular formula C31H35ClF3N10O3+ and a molecular weight of 688.14 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
PubChem CID162739507
Molecular FormulaC31H35ClF3N10O3+
Molecular Weight688.14 g/mol
Exact Mass687.25
IUPAC NameN-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
SMILESCc1cn[nH]c1-n1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CC[N+](C)(C)C5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1
InChIInChI=1S/C31H34ClF3N10O3/c1-18-14-37-39-26(18)44-16-22(25(40-44)31(33,34)35)24-15-36-27(41(24)2)28(46)38-20-5-6-21(23(32)13-20)30(48)43-10-8-42(9-11-43)29(47)19-7-12-45(3,4)17-19/h5-6,13-16,19H,7-12,17H2,1-4H3,(H-,37,38,39,46,48)/p+1
InChIKeyAZCFNPKURIGAHO-UHFFFAOYSA-O
XLogP3.61
TPSA134.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.14
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide (CID 162739507) is N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide is Cc1cn[nH]c1-n1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CC[N+](C)(C)C5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1.
What is the InChIKey of N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?
The InChIKey is AZCFNPKURIGAHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H34ClF3N10O3/c1-18-14-37-39-26(18)44-16-22(25(40-44)31(33,34)35)24-15-36-27(41(24)2)28(46)38-20-5-6-21(23(32)13-20)30(48)43-10-8-42(9-11-43)29(47)19-7-12-45(3,4)17-19/h5-6,13-16,19H,7-12,17H2,1-4H3,(H-,37,38,39,46,48)/p+1.
What are the key properties of N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?
N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide has a molecular weight of 688.14 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-(4-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide is sourced from PubChem (CID 162739507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).