5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetic acid

C49H51F9N6O4 — CID 158394655

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetic acid

5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetic acid (PubChem CID 158394655) has the molecular formula C49H51F9N6O4 and a molecular weight of 958.97 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetic acid.

Molecular Properties

• Compound Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetic acid
• PubChem CID: 158394655
• Molecular Formula: C49H51F9N6O4
• Molecular Weight: 958.97 g/mol
• Exact Mass: 958.38
• IUPAC Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetic acid
• SMILES: CC1(C)C2CCC1(C)C1C2C(C(F)(F)F)=NN1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.CC12CCC(c3c(C(F)(F)F)nn(CC(=O)O)c31)C2(C)C
• InChI: InChI=1S/C35H34F6N4O2.C14H17F3N2O2/c1-33(2)26-8-9-34(33,3)31-28(26)30(35(39,40)41)44-45(31)17-23(46)14-20(11-18-12-21(36)16-22(37)13-18)29-24(5-4-10-43-29)19-6-7-27(38)25(15-19)32(42)47;1-12(2)7-4-5-13(12,3)11-9(7)10(14(15,16)17)18-19(11)6-8(20)21/h4-7,10,12-13,15-16,20,26,28,31H,8-9,11,14,17H2,1-3H3,(H2,42,47);7H,4-6H2,1-3H3,(H,20,21)/t20-,26?,28?,31?,34?;/m1./s1
• InChIKey: GXJWCSSVIQAGGQ-YQTKLDHNSA-N
• XLogP: 10.39
• TPSA: 143.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.97
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetic acid?

The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetic acid (CID 158394655) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetic acid.

What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetic acid?

The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetic acid is CC1(C)C2CCC1(C)C1C2C(C(F)(F)F)=NN1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.CC12CCC(c3c(C(F)(F)F)nn(CC(=O)O)c31)C2(C)C.

What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetic acid?

The InChIKey is GXJWCSSVIQAGGQ-YQTKLDHNSA-N. The full InChI is InChI=1S/C35H34F6N4O2.C14H17F3N2O2/c1-33(2)26-8-9-34(33,3)31-28(26)30(35(39,40)41)44-45(31)17-23(46)14-20(11-18-12-21(36)16-22(37)13-18)29-24(5-4-10-43-29)19-6-7-27(38)25(15-19)32(42)47;1-12(2)7-4-5-13(12,3)11-9(7)10(14(15,16)17)18-19(11)6-8(20)21/h4-7,10,12-13,15-16,20,26,28,31H,8-9,11,14,17H2,1-3H3,(H2,42,47);7H,4-6H2,1-3H3,(H,20,21)/t20-,26?,28?,31?,34?;/m1./s1.

What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetic acid?

5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetic acid has a molecular weight of 958.97 g/mol, XLogP of 10.39, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetic acid is sourced from PubChem (CID 158394655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).