sodium;methyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide

C49H51F6N6NaO7 — CID 167611657

IUPACsodium;methyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide
SMILESCOC(=O)CC1CCC(NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1.O=C(O)CC1CCC(NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1.[Na+].[OH-]
InChIInChI=1S/C25H26F3N3O3.C24H24F3N3O3.Na.H2O/c1-34-22(32)14-17-6-10-20(11-7-17)30-24(33)21-15-29-31-12-2-3-18(23(21)31)13-16-4-8-19(9-5-16)25(26,27)28;25-24(26,27)18-7-3-15(4-8-18)12-17-2-1-11-30-22(17)20(14-28-30)23(33)29-19-9-5-16(6-10-19)13-21(31)32;;/h2-5,8-9,12,15,17,20H,6-7,10-11,13-14H2,1H3,(H,30,33);1-4,7-8,11,14,16,19H,5-6,9-10,12-13H2,(H,29,33)(H,31,32);;1H2/q;;+1;/p-1
InChIKeyLDIHCKYXFWYZFH-UHFFFAOYSA-M
MW972.96 g/mol
LogP6.33
Rot. Bonds12

About sodium;methyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide

sodium;methyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide (PubChem CID 167611657) has the molecular formula C49H51F6N6NaO7 and a molecular weight of 972.96 g/mol. Its IUPAC name is sodium;methyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide.

Molecular Properties

Compound Namesodium;methyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide
PubChem CID167611657
Molecular FormulaC49H51F6N6NaO7
Molecular Weight972.96 g/mol
Exact Mass972.36
IUPAC Namesodium;methyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide
SMILESCOC(=O)CC1CCC(NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1.O=C(O)CC1CCC(NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1.[Na+].[OH-]
InChIInChI=1S/C25H26F3N3O3.C24H24F3N3O3.Na.H2O/c1-34-22(32)14-17-6-10-20(11-7-17)30-24(33)21-15-29-31-12-2-3-18(23(21)31)13-16-4-8-19(9-5-16)25(26,27)28;25-24(26,27)18-7-3-15(4-8-18)12-17-2-1-11-30-22(17)20(14-28-30)23(33)29-19-9-5-16(6-10-19)13-21(31)32;;/h2-5,8-9,12,15,17,20H,6-7,10-11,13-14H2,1H3,(H,30,33);1-4,7-8,11,14,16,19H,5-6,9-10,12-13H2,(H,29,33)(H,31,32);;1H2/q;;+1;/p-1
InChIKeyLDIHCKYXFWYZFH-UHFFFAOYSA-M
XLogP6.33
TPSA186.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.96
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze sodium;methyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide with MolForge

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Related Compounds

(R)-4-((2-(3-cyano-pyrrolo[1,2-b]pyridazin-7-yl)-5-((2-fluoro-3-hydroxy-3-methylbutyl) carbamoyl)pyridin-4-yl)amino)bicyclo[2.2.2] octan-1-yl acetate
CID 135307856
7-(5-((3-(Dimethylamino)-2,2-difluoro-3-oxopropyl) carbamoyl)-4-((4-hydroxybicyclo[2.2.2] octan-1-yl)amino)pyridin-2-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 138704473
(S)-methyl 3-((6-(3-cyano-pyrrolo[1,2-b]pyridazin-7-yl)-4-((4-hydroxy-bicyclo[2.2.2]octan-1-yl)amino)nicotinamido) methyl)pyrrolidine-1-carboxylate
CID 138704378
(R)-methyl 3-((6-(3-cyano-pyrrolo[1,2-b]pyridazin-7-yl)-4-((4-hydroxybicyclo[2.2.2] octan-1-yl)amino)nicotin-amido)methyl)pyrrolidine-1-carboxylate
CID 138704566
cis-(1S,2R)-2-[[5-[1-(4-methylbenzoyl)piperidin-4-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 172472281
cis-(1R,2S)-2-[[5-(1-benzoylpiperidin-4-yl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 172472571
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[3-(hydroxymethyl)cyclohexyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71598625
N-[1-(2,5-difluorophenyl)-2-hydroxyethyl]-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71599091
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[3-(hydroxymethyl)cyclohexyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 78127418
N-[1-(2,5-difluorophenyl)-2-hydroxyethyl]-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 78127688
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[4-(hydroxymethyl)cyclohexyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 89619007
methyl 4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 89634101

Frequently Asked Questions

What is the IUPAC name of sodium;methyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide?
The IUPAC name of sodium;methyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide (CID 167611657) is sodium;methyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide.
What is the SMILES notation for sodium;methyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide?
The canonical SMILES for sodium;methyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide is COC(=O)CC1CCC(NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1.O=C(O)CC1CCC(NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1.[Na+].[OH-].
What is the InChIKey of sodium;methyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide?
The InChIKey is LDIHCKYXFWYZFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26F3N3O3.C24H24F3N3O3.Na.H2O/c1-34-22(32)14-17-6-10-20(11-7-17)30-24(33)21-15-29-31-12-2-3-18(23(21)31)13-16-4-8-19(9-5-16)25(26,27)28;25-24(26,27)18-7-3-15(4-8-18)12-17-2-1-11-30-22(17)20(14-28-30)23(33)29-19-9-5-16(6-10-19)13-21(31)32;;/h2-5,8-9,12,15,17,20H,6-7,10-11,13-14H2,1H3,(H,30,33);1-4,7-8,11,14,16,19H,5-6,9-10,12-13H2,(H,29,33)(H,31,32);;1H2/q;;+1;/p-1.
What are the key properties of sodium;methyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide?
sodium;methyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide has a molecular weight of 972.96 g/mol, XLogP of 6.33, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide is sourced from PubChem (CID 167611657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).