magnesium;carbanide;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;bromide

C44H37BrCl2F6MgN10O4 — CID 157198870

IUPACmagnesium;carbanide;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;bromide
SMILESCC(O)(c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1)C1CC1.O=C(Nc1cnc(Cl)cc1C(=O)C1CC1)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C22H19ClF3N5O2.C21H15ClF3N5O2.CH3.BrH.Mg/c1-21(33,13-2-3-13)15-9-17(23)28-11-16(15)30-20(32)12-6-7-27-19(8-12)31-18-5-4-14(10-29-18)22(24,25)26;22-16-8-14(19(31)11-1-2-11)15(10-27-16)29-20(32)12-5-6-26-18(7-12)30-17-4-3-13(9-28-17)21(23,24)25;;;/h4-11,13,33H,2-3H2,1H3,(H,30,32)(H,27,29,31);3-11H,1-2H2,(H,29,32)(H,26,28,30);1H3;1H;/q;;-1;;+2/p-1
InChIKeyQTVRBPDKFAMTFQ-UHFFFAOYSA-M
MW1058.95 g/mol
LogP7.36
Rot. Bonds12

About magnesium;carbanide;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;bromide

magnesium;carbanide;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;bromide (PubChem CID 157198870) has the molecular formula C44H37BrCl2F6MgN10O4 and a molecular weight of 1058.95 g/mol. Its IUPAC name is magnesium;carbanide;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;bromide.

Molecular Properties

Compound Namemagnesium;carbanide;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;bromide
PubChem CID157198870
Molecular FormulaC44H37BrCl2F6MgN10O4
Molecular Weight1058.95 g/mol
Exact Mass1056.13
IUPAC Namemagnesium;carbanide;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;bromide
SMILESCC(O)(c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1)C1CC1.O=C(Nc1cnc(Cl)cc1C(=O)C1CC1)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C22H19ClF3N5O2.C21H15ClF3N5O2.CH3.BrH.Mg/c1-21(33,13-2-3-13)15-9-17(23)28-11-16(15)30-20(32)12-6-7-27-19(8-12)31-18-5-4-14(10-29-18)22(24,25)26;22-16-8-14(19(31)11-1-2-11)15(10-27-16)29-20(32)12-5-6-26-18(7-12)30-17-4-3-13(9-28-17)21(23,24)25;;;/h4-11,13,33H,2-3H2,1H3,(H,30,32)(H,27,29,31);3-11H,1-2H2,(H,29,32)(H,26,28,30);1H3;1H;/q;;-1;;+2/p-1
InChIKeyQTVRBPDKFAMTFQ-UHFFFAOYSA-M
XLogP7.36
TPSA196.90 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.95
LogP ≤ 57.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze magnesium;carbanide;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;bromide with MolForge

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Related Compounds

N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]pyridin-3-yl]-2-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyridine-4-carboxamide
CID 118064060
N-[6-chloro-4-(1-hydroxy-2-methylpropyl)pyridin-3-yl]-2-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyridine-4-carboxamide
CID 118064070
N-[6-chloro-4-(1-cyclopropyl-1-hydroxy-2-methylpropyl)pyridin-3-yl]-2-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyridine-4-carboxamide
CID 118064181
N-[6-chloro-4-[dicyclopropyl(hydroxy)methyl]pyridin-3-yl]-2-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyridine-4-carboxamide
CID 118064400
N-(6-Chloro-4-(1-cyclopropyl-1-hydroxyethyl)pyridin-3-yl)-2-((5-(trifluoromethyl)pyridin-2-yl)amino)isonicotinamide
CID 118072350
N-[6-chloro-4-(1-cyclopropyl-1-hydroxypropyl)pyridin-3-yl]-2-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyridine-4-carboxamide
CID 118072374
N-[6-chloro-4-(1-hydroxybutyl)pyridin-3-yl]-2-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyridine-4-carboxamide
CID 118072375
CID 157190634
CID 157190634
magnesium;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-[dicyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;cyclopropane;bromide
CID 157547717
CID 158654219
CID 158654219
magnesium;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxy-2-methylpropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;propane;bromide
CID 158865050
magnesium;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxypropyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;ethane;bromide
CID 158929219

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;bromide?
The IUPAC name of magnesium;carbanide;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;bromide (CID 157198870) is magnesium;carbanide;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;bromide.
What is the SMILES notation for magnesium;carbanide;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;bromide?
The canonical SMILES for magnesium;carbanide;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;bromide is CC(O)(c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1)C1CC1.O=C(Nc1cnc(Cl)cc1C(=O)C1CC1)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;carbanide;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;bromide?
The InChIKey is QTVRBPDKFAMTFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19ClF3N5O2.C21H15ClF3N5O2.CH3.BrH.Mg/c1-21(33,13-2-3-13)15-9-17(23)28-11-16(15)30-20(32)12-6-7-27-19(8-12)31-18-5-4-14(10-29-18)22(24,25)26;22-16-8-14(19(31)11-1-2-11)15(10-27-16)29-20(32)12-5-6-26-18(7-12)30-17-4-3-13(9-28-17)21(23,24)25;;;/h4-11,13,33H,2-3H2,1H3,(H,30,32)(H,27,29,31);3-11H,1-2H2,(H,29,32)(H,26,28,30);1H3;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;carbanide;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;bromide?
magnesium;carbanide;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;bromide has a molecular weight of 1058.95 g/mol, XLogP of 7.36, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;carbanide;N-[6-chloro-4-(cyclopropanecarbonyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide;bromide is sourced from PubChem (CID 157198870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).