4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-1,3-thiazole-2-carboxylic acid

C19H17F5N4O3S — CID 166920167

IUPAC4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(C(=O)N2C3CCC2CC3)c(-c2cnc(NCC(F)(F)F)cc2C(F)F)s1
InChIInChI=1S/C19H17F5N4O3S/c20-15(21)10-5-12(26-7-19(22,23)24)25-6-11(10)14-13(27-16(32-14)18(30)31)17(29)28-8-1-2-9(28)4-3-8/h5-6,8-9,15H,1-4,7H2,(H,25,26)(H,30,31)
InChIKeyQPPBWUUUMFQQKP-UHFFFAOYSA-N
MW476.43 g/mol
LogP4.58
Rot. Bonds6

About 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-1,3-thiazole-2-carboxylic acid

4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 166920167) has the molecular formula C19H17F5N4O3S and a molecular weight of 476.43 g/mol. Its IUPAC name is 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-1,3-thiazole-2-carboxylic acid
PubChem CID166920167
Molecular FormulaC19H17F5N4O3S
Molecular Weight476.43 g/mol
Exact Mass476.09
IUPAC Name4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(C(=O)N2C3CCC2CC3)c(-c2cnc(NCC(F)(F)F)cc2C(F)F)s1
InChIInChI=1S/C19H17F5N4O3S/c20-15(21)10-5-12(26-7-19(22,23)24)25-6-11(10)14-13(27-16(32-14)18(30)31)17(29)28-8-1-2-9(28)4-3-8/h5-6,8-9,15H,1-4,7H2,(H,25,26)(H,30,31)
InChIKeyQPPBWUUUMFQQKP-UHFFFAOYSA-N
XLogP4.58
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-1,3-thiazole-2-carboxylic acid with MolForge

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Related Compounds

7-azabicyclo[2.2.1]heptan-7-yl-[5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-2-(3-hydroxy-3-methylazetidine-1-carbonyl)-1,3-thiazol-4-yl]methanone;ethane
CID 145391764
4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-fluoro-1,3-thiazole-2-carboxamide;cyclobutanol;ethane
CID 145391793
cyclobutane;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-methyl-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide
CID 145391857
5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-N-(3-hydroxy-3-methylbutan-2-yl)-4-(2-methylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane
CID 145391792
5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-4-methyl-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 145391919
7-azabicyclo[2.2.1]heptane-7-carbaldehyde;cyclopentanol;5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-4-methyl-1,3-thiazole-2-carboxamide;ethane
CID 145391821
5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-4-methyl-N-(1-oxothietan-3-yl)-1,3-thiazole-2-carboxamide
CID 145391852
5-[4-(difluoromethyl)-6-(2-methylpropylamino)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxamide;ethane
CID 145391680
ethyl 5-[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-4-(difluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 166919986
4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 158122226
N-cyclobutyl-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1,3-thiazole-2-carboxamide
CID 156527478
5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)-N-[(1S,2S)-2-hydroxycyclobutyl]-1,3-thiazole-2-carboxamide
CID 156560289

Frequently Asked Questions

What is the IUPAC name of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-1,3-thiazole-2-carboxylic acid (CID 166920167) is 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(C(=O)N2C3CCC2CC3)c(-c2cnc(NCC(F)(F)F)cc2C(F)F)s1.
What is the InChIKey of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is QPPBWUUUMFQQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N4O3S/c20-15(21)10-5-12(26-7-19(22,23)24)25-6-11(10)14-13(27-16(32-14)18(30)31)17(29)28-8-1-2-9(28)4-3-8/h5-6,8-9,15H,1-4,7H2,(H,25,26)(H,30,31).
What are the key properties of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-1,3-thiazole-2-carboxylic acid?
4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 476.43 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[4-(difluoromethyl)-6-(2,2,2-trifluoroethylamino)-3-pyridinyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 166920167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).