3-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;2-[2-[(1S,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-(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

C95H93F15N10O8 — CID 160971565

IUPAC3-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;2-[2-[(1S,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-(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.C=C(N1CC2CNCC2C1)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
InChIInChI=1S/C24H24F4N2O2.C24H22F4N2O2.C24H24F3N3O3.C23H23F4N3O/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;1-13-7-18(4-6-20(13)24)29-22(31)15-3-5-21(25)19(8-15)23(26,27)14(2)30-11-16-9-28-10-17(16)12-30/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);3-8,16-17,28H,2,9-12H2,1H3,(H,29,31)/t;;16?,18-,19+;
InChIKeySYIAQSWARGQEKS-VENVCISYSA-N
MW1787.82 g/mol
LogP18.39
Rot. Bonds20

About 3-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;2-[2-[(1S,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-(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

3-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;2-[2-[(1S,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-(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 160971565) has the molecular formula C95H93F15N10O8 and a molecular weight of 1787.82 g/mol. Its IUPAC name is 3-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;2-[2-[(1S,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-(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 Name3-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;2-[2-[(1S,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-(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 CID160971565
Molecular FormulaC95H93F15N10O8
Molecular Weight1787.82 g/mol
Exact Mass1786.69
IUPAC Name3-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;2-[2-[(1S,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-(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.C=C(N1CC2CNCC2C1)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
InChIInChI=1S/C24H24F4N2O2.C24H22F4N2O2.C24H24F3N3O3.C23H23F4N3O/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;1-13-7-18(4-6-20(13)24)29-22(31)15-3-5-21(25)19(8-15)23(26,27)14(2)30-11-16-9-28-10-17(16)12-30/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);3-8,16-17,28H,2,9-12H2,1H3,(H,29,31)/t;;16?,18-,19+;
InChIKeySYIAQSWARGQEKS-VENVCISYSA-N
XLogP18.39
TPSA225.72 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001787.82
LogP ≤ 518.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 3-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;2-[2-[(1S,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-(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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Launch Full Analysis

Related Compounds

bis(2-[2-[(1S,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-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide;2-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide
CID 159128433
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-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-methyl-N-(3,4,5-trifluorophenyl)benzamide;3-[1,1-difluoro-2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide;N-(3,4-difluoro-5-methylphenyl)-3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide
CID 163437446

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;2-[2-[(1S,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-(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 3-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;2-[2-[(1S,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-(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 160971565) is 3-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;2-[2-[(1S,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-(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 3-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;2-[2-[(1S,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-(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 3-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;2-[2-[(1S,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-(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.C=C(N1CC2CNCC2C1)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.
What is the InChIKey of 3-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;2-[2-[(1S,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-(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 SYIAQSWARGQEKS-VENVCISYSA-N. The full InChI is InChI=1S/C24H24F4N2O2.C24H22F4N2O2.C24H24F3N3O3.C23H23F4N3O/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;1-13-7-18(4-6-20(13)24)29-22(31)15-3-5-21(25)19(8-15)23(26,27)14(2)30-11-16-9-28-10-17(16)12-30/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);3-8,16-17,28H,2,9-12H2,1H3,(H,29,31)/t;;16?,18-,19+;.
What are the key properties of 3-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;2-[2-[(1S,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-(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?
3-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;2-[2-[(1S,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-(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 1787.82 g/mol, XLogP of 18.39, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;2-[2-[(1S,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-(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 160971565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).