2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;2-(1-bicyclo[1.1.1]pentanylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-(2-cyclopentyl-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid;methane

C110H112F8N4O4 — CID 159765093

About 2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;2-(1-bicyclo[1.1.1]pentanylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-(2-cyclopentyl-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid;methane

2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;2-(1-bicyclo[1.1.1]pentanylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-(2-cyclopentyl-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid;methane (PubChem CID 159765093) has the molecular formula C110H112F8N4O4 and a molecular weight of 1706.11 g/mol. Its IUPAC name is 2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;2-(1-bicyclo[1.1.1]pentanylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-(2-cyclopentyl-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid;methane.

Molecular Properties

• Compound Name: 2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;2-(1-bicyclo[1.1.1]pentanylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-(2-cyclopentyl-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid;methane
• PubChem CID: 159765093
• Molecular Formula: C110H112F8N4O4
• Molecular Weight: 1706.11 g/mol
• Exact Mass: 1704.86
• IUPAC Name: 2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;2-(1-bicyclo[1.1.1]pentanylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-(2-cyclopentyl-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid;methane
• SMILES: C.C/C=C/c1cc(F)c(C2C3=C(CC(C)N2C24CC(C2)C4)c2ccccc2C3)c(F)c1.C/C=C/c1cc(F)c(C2C3=C(CC(C)N2CC24CC(C2)C4)c2ccccc2C3)c(F)c1.CC1CC2=C(Cc3ccccc32)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1C12CC(C1)C2.CC1CC2=C(Cc3ccccc32)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1C1CCCC1
• InChI: InChI=1S/C28H29F2N.C27H25F2NO2.C27H27F2NO2.C27H27F2N.CH4/c1-3-6-18-10-24(29)26(25(30)11-18)27-23-12-20-7-4-5-8-21(20)22(23)9-17(2)31(27)16-28-13-19(14-28)15-28;1-15-8-20-19-5-3-2-4-18(19)11-21(20)26(30(15)27-12-17(13-27)14-27)25-22(28)9-16(10-23(25)29)6-7-24(31)32;1-16-12-21-20-9-5-2-6-18(20)15-22(21)27(30(16)19-7-3-4-8-19)26-23(28)13-17(14-24(26)29)10-11-25(31)32;1-3-6-17-10-23(28)25(24(29)11-17)26-22-12-19-7-4-5-8-20(19)21(22)9-16(2)30(26)27-13-18(14-27)15-27;/h3-8,10-11,17,19,27H,9,12-16H2,1-2H3;2-7,9-10,15,17,26H,8,11-14H2,1H3,(H,31,32);2,5-6,9-11,13-14,16,19,27H,3-4,7-8,12,15H2,1H3,(H,31,32);3-8,10-11,16,18,26H,9,12-15H2,1-2H3;1H4/b6-3+;7-6+;11-10+;6-3+
• InChIKey: NFJWMWSKJOFENA-LRLLAJRWSA-N
• XLogP: 26.19
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1706.11
LogP ≤ 5	26.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;2-(1-bicyclo[1.1.1]pentanylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-(2-cyclopentyl-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid;methane?

The IUPAC name of 2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;2-(1-bicyclo[1.1.1]pentanylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-(2-cyclopentyl-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid;methane (CID 159765093) is 2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;2-(1-bicyclo[1.1.1]pentanylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-(2-cyclopentyl-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid;methane.

What is the SMILES notation for 2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;2-(1-bicyclo[1.1.1]pentanylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-(2-cyclopentyl-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid;methane?

The canonical SMILES for 2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;2-(1-bicyclo[1.1.1]pentanylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-(2-cyclopentyl-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid;methane is C.C/C=C/c1cc(F)c(C2C3=C(CC(C)N2C24CC(C2)C4)c2ccccc2C3)c(F)c1.C/C=C/c1cc(F)c(C2C3=C(CC(C)N2CC24CC(C2)C4)c2ccccc2C3)c(F)c1.CC1CC2=C(Cc3ccccc32)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1C12CC(C1)C2.CC1CC2=C(Cc3ccccc32)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1C1CCCC1.

What is the InChIKey of 2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;2-(1-bicyclo[1.1.1]pentanylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-(2-cyclopentyl-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid;methane?

The InChIKey is NFJWMWSKJOFENA-LRLLAJRWSA-N. The full InChI is InChI=1S/C28H29F2N.C27H25F2NO2.C27H27F2NO2.C27H27F2N.CH4/c1-3-6-18-10-24(29)26(25(30)11-18)27-23-12-20-7-4-5-8-21(20)22(23)9-17(2)31(27)16-28-13-19(14-28)15-28;1-15-8-20-19-5-3-2-4-18(19)11-21(20)26(30(15)27-12-17(13-27)14-27)25-22(28)9-16(10-23(25)29)6-7-24(31)32;1-16-12-21-20-9-5-2-6-18(20)15-22(21)27(30(16)19-7-3-4-8-19)26-23(28)13-17(14-24(26)29)10-11-25(31)32;1-3-6-17-10-23(28)25(24(29)11-17)26-22-12-19-7-4-5-8-20(19)21(22)9-16(2)30(26)27-13-18(14-27)15-27;/h3-8,10-11,17,19,27H,9,12-16H2,1-2H3;2-7,9-10,15,17,26H,8,11-14H2,1H3,(H,31,32);2,5-6,9-11,13-14,16,19,27H,3-4,7-8,12,15H2,1H3,(H,31,32);3-8,10-11,16,18,26H,9,12-15H2,1-2H3;1H4/b6-3+;7-6+;11-10+;6-3+;.

What are the key properties of 2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;2-(1-bicyclo[1.1.1]pentanylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-(2-cyclopentyl-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid;methane?

2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;2-(1-bicyclo[1.1.1]pentanylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-(2-cyclopentyl-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid;methane has a molecular weight of 1706.11 g/mol, XLogP of 26.19, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-bicyclo[1.1.1]pentanyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;2-(1-bicyclo[1.1.1]pentanylmethyl)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine;(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[4-(2-cyclopentyl-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid;methane is sourced from PubChem (CID 159765093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).