(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one

C60H45BrF14N8O2 — CID 159169463

About (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one (PubChem CID 159169463) has the molecular formula C60H45BrF14N8O2 and a molecular weight of 1255.95 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one
• PubChem CID: 159169463
• Molecular Formula: C60H45BrF14N8O2
• Molecular Weight: 1255.95 g/mol
• Exact Mass: 1254.26
• IUPAC Name: (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one
• SMILES: C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(Br)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3(F)F)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C32H24F8N4O.C28H21BrF6N4O/c1-15(41)23-11-17(4-5-26(23)35)22-3-2-6-42-28(22)18(7-16-8-19(33)12-20(34)9-16)10-21(45)14-44-29-24-13-25(24)31(36,37)27(29)30(43-44)32(38,39)40;1-15(36)23-11-17(4-5-25(23)32)22-3-2-6-37-26(22)18(7-16-8-19(30)12-20(31)9-16)10-21(40)13-39-14-24(29)27(38-39)28(33,34)35/h2-6,8-9,11-12,18,24-25H,1,7,10,13-14,41H2;2-6,8-9,11-12,14,18H,1,7,10,13,36H2/t18-,24?,25?;18-/m11/s1
• InChIKey: KLMNAYHYCJGYHP-LVKYOUAPSA-N
• XLogP: 14.56
• TPSA: 147.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1255.95
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one?

The IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one (CID 159169463) is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one.

What is the SMILES notation for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one?

The canonical SMILES for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(Br)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3(F)F)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one?

The InChIKey is KLMNAYHYCJGYHP-LVKYOUAPSA-N. The full InChI is InChI=1S/C32H24F8N4O.C28H21BrF6N4O/c1-15(41)23-11-17(4-5-26(23)35)22-3-2-6-42-28(22)18(7-16-8-19(33)12-20(34)9-16)10-21(45)14-44-29-24-13-25(24)31(36,37)27(29)30(43-44)32(38,39)40;1-15(36)23-11-17(4-5-25(23)32)22-3-2-6-37-26(22)18(7-16-8-19(30)12-20(31)9-16)10-21(40)13-39-14-24(29)27(38-39)28(33,34)35/h2-6,8-9,11-12,18,24-25H,1,7,10,13-14,41H2;2-6,8-9,11-12,14,18H,1,7,10,13,36H2/t18-,24?,25?;18-/m11/s1.

What are the key properties of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one?

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one has a molecular weight of 1255.95 g/mol, XLogP of 14.56, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one is sourced from PubChem (CID 159169463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).