methane;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid

C53H58F6N6O7 — CID 167641037

IUPACmethane;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
SMILESC.COC(=O)C12CCC(N)(CC1)CC2.COC(=O)C12CCC(NC(=O)c3cnn4cccc(Cc5ccc(C(F)(F)F)cc5)c34)(CC1)CC2.O=C(O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C26H26F3N3O3.C16H11F3N2O2.C10H17NO2.CH4/c1-35-23(34)24-8-11-25(12-9-24,13-10-24)31-22(33)20-16-30-32-14-2-3-18(21(20)32)15-17-4-6-19(7-5-17)26(27,28)29;17-16(18,19)12-5-3-10(4-6-12)8-11-2-1-7-21-14(11)13(9-20-21)15(22)23;1-13-8(12)9-2-5-10(11,6-3-9)7-4-9;/h2-7,14,16H,8-13,15H2,1H3,(H,31,33);1-7,9H,8H2,(H,22,23);2-7,11H2,1H3;1H4
InChIKeyPDWKTOXKIJAWSD-UHFFFAOYSA-N
MW1005.07 g/mol
LogP10.43
Rot. Bonds9

About methane;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid

methane;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid (PubChem CID 167641037) has the molecular formula C53H58F6N6O7 and a molecular weight of 1005.07 g/mol. Its IUPAC name is methane;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Namemethane;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
PubChem CID167641037
Molecular FormulaC53H58F6N6O7
Molecular Weight1005.07 g/mol
Exact Mass1004.43
IUPAC Namemethane;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
SMILESC.COC(=O)C12CCC(N)(CC1)CC2.COC(=O)C12CCC(NC(=O)c3cnn4cccc(Cc5ccc(C(F)(F)F)cc5)c34)(CC1)CC2.O=C(O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C26H26F3N3O3.C16H11F3N2O2.C10H17NO2.CH4/c1-35-23(34)24-8-11-25(12-9-24,13-10-24)31-22(33)20-16-30-32-14-2-3-18(21(20)32)15-17-4-6-19(7-5-17)26(27,28)29;17-16(18,19)12-5-3-10(4-6-12)8-11-2-1-7-21-14(11)13(9-20-21)15(22)23;1-13-8(12)9-2-5-10(11,6-3-9)7-4-9;/h2-7,14,16H,8-13,15H2,1H3,(H,31,33);1-7,9H,8H2,(H,22,23);2-7,11H2,1H3;1H4
InChIKeyPDWKTOXKIJAWSD-UHFFFAOYSA-N
XLogP10.43
TPSA179.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.07
LogP ≤ 510.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methane;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid with MolForge

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Related Compounds

4-[4-[[6-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indazol-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 16660329
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 146423193
5''-(2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamido)-6''-phenyl-[2,3''-bipyridine]-5-carboxylic acid
CID 118411513
4-[4-[2-[6-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]piperidin-1-yl]benzoic acid
CID 16660328
4-[3-[2-[6-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid
CID 25099962
4-[3-[2-[6-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid
CID 25100115
4-[3-[2-[6-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid
CID 25100118
4-(3-(5-(2-(2,2-Dimethylpyrrolidin-1-yl)ethylcarbamoyl)-2-methylpyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyridin-6-yl)-2-fluorobenzoic acid
CID 71283279
methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1H-pyridine-2-carboxylate;2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-4-carboxylic acid
CID 87301678
Ethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid
CID 87301802
5-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 89634197
methanol;N-(3-methylquinolin-7-yl)-2-[4-(trifluoromethyl)phenyl]benzamide;7-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-3-carboxylic acid
CID 90948785

Frequently Asked Questions

What is the IUPAC name of methane;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid?
The IUPAC name of methane;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid (CID 167641037) is methane;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid.
What is the SMILES notation for methane;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid?
The canonical SMILES for methane;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid is C.COC(=O)C12CCC(N)(CC1)CC2.COC(=O)C12CCC(NC(=O)c3cnn4cccc(Cc5ccc(C(F)(F)F)cc5)c34)(CC1)CC2.O=C(O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of methane;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid?
The InChIKey is PDWKTOXKIJAWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3.C16H11F3N2O2.C10H17NO2.CH4/c1-35-23(34)24-8-11-25(12-9-24,13-10-24)31-22(33)20-16-30-32-14-2-3-18(21(20)32)15-17-4-6-19(7-5-17)26(27,28)29;17-16(18,19)12-5-3-10(4-6-12)8-11-2-1-7-21-14(11)13(9-20-21)15(22)23;1-13-8(12)9-2-5-10(11,6-3-9)7-4-9;/h2-7,14,16H,8-13,15H2,1H3,(H,31,33);1-7,9H,8H2,(H,22,23);2-7,11H2,1H3;1H4.
What are the key properties of methane;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid?
methane;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid has a molecular weight of 1005.07 g/mol, XLogP of 10.43, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;methyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 167641037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).