(4R)-4-[5-bromo-2-(dimethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one

C25H22BrF8N5O — CID 157157468

About (4R)-4-[5-bromo-2-(dimethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one

(4R)-4-[5-bromo-2-(dimethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one (PubChem CID 157157468) has the molecular formula C25H22BrF8N5O and a molecular weight of 640.37 g/mol. Its IUPAC name is (4R)-4-[5-bromo-2-(dimethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[5-bromo-2-(dimethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one
• PubChem CID: 157157468
• Molecular Formula: C25H22BrF8N5O
• Molecular Weight: 640.37 g/mol
• Exact Mass: 639.09
• IUPAC Name: (4R)-4-[5-bromo-2-(dimethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one
• SMILES: CN(C)c1ncc(Br)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)n1
• InChI: InChI=1S/C25H22BrF8N5O/c1-38(2)23-35-10-17(26)19(36-23)13(5-12-6-14(27)9-15(28)7-12)8-16(40)11-39-21-18(20(37-39)22(29)30)24(31,32)3-4-25(21,33)34/h6-7,9-10,13,22H,3-5,8,11H2,1-2H3/t13-/m1/s1
• InChIKey: RMHFNBOMABJRKG-CYBMUJFWSA-N
• XLogP: 6.68
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.37
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-bromo-2-(dimethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

The IUPAC name of (4R)-4-[5-bromo-2-(dimethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one (CID 157157468) is (4R)-4-[5-bromo-2-(dimethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one.

What is the SMILES notation for (4R)-4-[5-bromo-2-(dimethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

The canonical SMILES for (4R)-4-[5-bromo-2-(dimethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one is CN(C)c1ncc(Br)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)n1.

What is the InChIKey of (4R)-4-[5-bromo-2-(dimethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

The InChIKey is RMHFNBOMABJRKG-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H22BrF8N5O/c1-38(2)23-35-10-17(26)19(36-23)13(5-12-6-14(27)9-15(28)7-12)8-16(40)11-39-21-18(20(37-39)22(29)30)24(31,32)3-4-25(21,33)34/h6-7,9-10,13,22H,3-5,8,11H2,1-2H3/t13-/m1/s1.

What are the key properties of (4R)-4-[5-bromo-2-(dimethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

(4R)-4-[5-bromo-2-(dimethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one has a molecular weight of 640.37 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[5-bromo-2-(dimethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one is sourced from PubChem (CID 157157468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).