2-[2-[(1R,5S)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

C94H86ClF15N10O9S — CID 163661932

IUPAC2-[2-[(1R,5S)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
SMILESC=C(N1CC2CCC(C1)C2=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.C=C(N1CC2CCC(C1)C2O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.CC(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccn1.Cc1nc2c(s1)CN(C(=O)C(F)(F)c1cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc1F)CC2
InChIInChI=1S/C24H24F4N2O2.C24H22F4N2O2.C24H24F3N3O3.C22H16ClF4N3O2S/c2*1-13-9-18(6-8-20(13)25)29-23(32)15-5-7-21(26)19(10-15)24(27,28)14(2)30-11-16-3-4-17(12-30)22(16)31;1-13-9-17(3-6-20(13)25)29-22(32)15-7-8-28-21(12-15)24(26,27)23(33)30-18-4-5-19(30)11-16(10-18)14(2)31;1-11-28-18-6-7-30(10-19(18)33-11)21(32)22(26,27)14-8-12(2-4-16(14)24)20(31)29-13-3-5-17(25)15(23)9-13/h5-10,16-17,22,31H,2-4,11-12H2,1H3,(H,29,32);5-10,16-17H,2-4,11-12H2,1H3,(H,29,32);3,6-9,12,16,18-19H,4-5,10-11H2,1-2H3,(H,29,32);2-5,8-9H,6-7,10H2,1H3,(H,29,31)/t;;16?,18-,19+;
InChIKeyIVEBPFRUGOMFKP-VENVCISYSA-N
MW1852.27 g/mol
LogP19.42
Rot. Bonds19

About 2-[2-[(1R,5S)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

2-[2-[(1R,5S)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (PubChem CID 163661932) has the molecular formula C94H86ClF15N10O9S and a molecular weight of 1852.27 g/mol. Its IUPAC name is 2-[2-[(1R,5S)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.

Molecular Properties

Compound Name2-[2-[(1R,5S)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
PubChem CID163661932
Molecular FormulaC94H86ClF15N10O9S
Molecular Weight1852.27 g/mol
Exact Mass1850.57
IUPAC Name2-[2-[(1R,5S)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
SMILESC=C(N1CC2CCC(C1)C2=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.C=C(N1CC2CCC(C1)C2O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.CC(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccn1.Cc1nc2c(s1)CN(C(=O)C(F)(F)c1cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc1F)CC2
InChIInChI=1S/C24H24F4N2O2.C24H22F4N2O2.C24H24F3N3O3.C22H16ClF4N3O2S/c2*1-13-9-18(6-8-20(13)25)29-23(32)15-5-7-21(26)19(10-15)24(27,28)14(2)30-11-16-3-4-17(12-30)22(16)31;1-13-9-17(3-6-20(13)25)29-22(32)15-7-8-28-21(12-15)24(26,27)23(33)30-18-4-5-19(30)11-16(10-18)14(2)31;1-11-28-18-6-7-30(10-19(18)33-11)21(32)22(26,27)14-8-12(2-4-16(14)24)20(31)29-13-3-5-17(25)15(23)9-13/h5-10,16-17,22,31H,2-4,11-12H2,1H3,(H,29,32);5-10,16-17H,2-4,11-12H2,1H3,(H,29,32);3,6-9,12,16,18-19H,4-5,10-11H2,1-2H3,(H,29,32);2-5,8-9H,6-7,10H2,1H3,(H,29,31)/t;;16?,18-,19+;
InChIKeyIVEBPFRUGOMFKP-VENVCISYSA-N
XLogP19.42
TPSA243.65 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001852.27
LogP ≤ 519.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 2-[2-[(1R,5S)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide with MolForge

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Related Compounds

3-[2-[3-(aminomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(4,4-difluoropiperidin-1-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 160816098
2-[2-[(5R)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;3-[1,1-difluoro-2-[3-hydroxy-3-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;2-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 163510450

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,5S)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The IUPAC name of 2-[2-[(1R,5S)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (CID 163661932) is 2-[2-[(1R,5S)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.
What is the SMILES notation for 2-[2-[(1R,5S)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The canonical SMILES for 2-[2-[(1R,5S)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is C=C(N1CC2CCC(C1)C2=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.C=C(N1CC2CCC(C1)C2O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.CC(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccn1.Cc1nc2c(s1)CN(C(=O)C(F)(F)c1cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc1F)CC2.
What is the InChIKey of 2-[2-[(1R,5S)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The InChIKey is IVEBPFRUGOMFKP-VENVCISYSA-N. The full InChI is InChI=1S/C24H24F4N2O2.C24H22F4N2O2.C24H24F3N3O3.C22H16ClF4N3O2S/c2*1-13-9-18(6-8-20(13)25)29-23(32)15-5-7-21(26)19(10-15)24(27,28)14(2)30-11-16-3-4-17(12-30)22(16)31;1-13-9-17(3-6-20(13)25)29-22(32)15-7-8-28-21(12-15)24(26,27)23(33)30-18-4-5-19(30)11-16(10-18)14(2)31;1-11-28-18-6-7-30(10-19(18)33-11)21(32)22(26,27)14-8-12(2-4-16(14)24)20(31)29-13-3-5-17(25)15(23)9-13/h5-10,16-17,22,31H,2-4,11-12H2,1H3,(H,29,32);5-10,16-17H,2-4,11-12H2,1H3,(H,29,32);3,6-9,12,16,18-19H,4-5,10-11H2,1-2H3,(H,29,32);2-5,8-9H,6-7,10H2,1H3,(H,29,31)/t;;16?,18-,19+;.
What are the key properties of 2-[2-[(1R,5S)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
2-[2-[(1R,5S)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide has a molecular weight of 1852.27 g/mol, XLogP of 19.42, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,5S)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is sourced from PubChem (CID 163661932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).