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

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

5-[1-(5-amino-4-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 168857009) has the molecular formula C33H37ClF3N10O3+ and a molecular weight of 714.17 g/mol. Its IUPAC name is 5-[1-(5-amino-4-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name	5-[1-(5-amino-4-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID	168857009
Molecular Formula	C33H37ClF3N10O3+
Molecular Weight	714.17 g/mol
Exact Mass	713.27
IUPAC Name	5-[1-(5-amino-4-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide
SMILES	Cc1cc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CC[N+](C)(C)CC6)CC5)c(Cl)c4)[nH]3)c(C(F)(F)F)n2)ncc1N
InChI	InChI=1S/C33H36ClF3N10O3/c1-19-14-27(39-16-25(19)38)46-18-23(28(43-46)33(35,36)37)26-17-40-29(42-26)30(48)41-21-4-5-22(24(34)15-21)32(50)45-10-8-44(9-11-45)31(49)20-6-12-47(2,3)13-7-20/h4-5,14-18,20H,6-13,38H2,1-3H3,(H-,40,41,42,48,50)/p+1
InChIKey	SOAHHBDBFSYKMI-UHFFFAOYSA-O
XLogP	4.24
TPSA	155.13 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.17
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-amino-4-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide?

The IUPAC name of 5-[1-(5-amino-4-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide (CID 168857009) is 5-[1-(5-amino-4-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for 5-[1-(5-amino-4-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide?

The canonical SMILES for 5-[1-(5-amino-4-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide is Cc1cc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CC[N+](C)(C)CC6)CC5)c(Cl)c4)[nH]3)c(C(F)(F)F)n2)ncc1N.

What is the InChIKey of 5-[1-(5-amino-4-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide?

The InChIKey is SOAHHBDBFSYKMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H36ClF3N10O3/c1-19-14-27(39-16-25(19)38)46-18-23(28(43-46)33(35,36)37)26-17-40-29(42-26)30(48)41-21-4-5-22(24(34)15-21)32(50)45-10-8-44(9-11-45)31(49)20-6-12-47(2,3)13-7-20/h4-5,14-18,20H,6-13,38H2,1-3H3,(H-,40,41,42,48,50)/p+1.

What are the key properties of 5-[1-(5-amino-4-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide?

5-[1-(5-amino-4-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 714.17 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(5-amino-4-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 168857009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).