N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C26H27F5N6O — CID 164533768

About N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 164533768) has the molecular formula C26H27F5N6O and a molecular weight of 534.53 g/mol. Its IUPAC name is N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 164533768
• Molecular Formula: C26H27F5N6O
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.22
• IUPAC Name: N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: CN(C)[C@H]1CCN(c2c(F)cc(Nc3ncc(C(F)(F)F)c(N4OCC[C@H]4c4ccccc4)n3)cc2F)C1
• InChI: InChI=1S/C26H27F5N6O/c1-35(2)18-8-10-36(15-18)23-20(27)12-17(13-21(23)28)33-25-32-14-19(26(29,30)31)24(34-25)37-22(9-11-38-37)16-6-4-3-5-7-16/h3-7,12-14,18,22H,8-11,15H2,1-2H3,(H,32,33,34)/t18-,22-/m0/s1
• InChIKey: NPZNXWQIMLYSQP-AVRDEDQJSA-N
• XLogP: 5.54
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 164533768) is N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CN(C)[C@H]1CCN(c2c(F)cc(Nc3ncc(C(F)(F)F)c(N4OCC[C@H]4c4ccccc4)n3)cc2F)C1.

What is the InChIKey of N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is NPZNXWQIMLYSQP-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H27F5N6O/c1-35(2)18-8-10-36(15-18)23-20(27)12-17(13-21(23)28)33-25-32-14-19(26(29,30)31)24(34-25)37-22(9-11-38-37)16-6-4-3-5-7-16/h3-7,12-14,18,22H,8-11,15H2,1-2H3,(H,32,33,34)/t18-,22-/m0/s1.

What are the key properties of N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 534.53 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 164533768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).