2-[[5-(difluoromethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine

C28H24F5N6O3S- — CID 174239698

About 2-[[5-(difluoromethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine

2-[[5-(difluoromethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine (PubChem CID 174239698) has the molecular formula C28H24F5N6O3S- and a molecular weight of 619.60 g/mol. Its IUPAC name is 2-[[5-(difluoromethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine.

Molecular Properties

• Compound Name: 2-[[5-(difluoromethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine
• PubChem CID: 174239698
• Molecular Formula: C28H24F5N6O3S-
• Molecular Weight: 619.60 g/mol
• Exact Mass: 619.16
• IUPAC Name: 2-[[5-(difluoromethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine
• SMILES: O=S([O-])NC(c1ccccc1)c1c(F)cc(Oc2ncccc2-c2ccnc(NC3CNCC(C(F)F)C3)n2)c(F)c1F
• InChI: InChI=1S/C28H25F5N6O3S/c29-19-12-21(23(30)24(31)22(19)25(39-43(40)41)15-5-2-1-3-6-15)42-27-18(7-4-9-35-27)20-8-10-36-28(38-20)37-17-11-16(26(32)33)13-34-14-17/h1-10,12,16-17,25-26,34,39H,11,13-14H2,(H,40,41)(H,36,37,38)/p-1
• InChIKey: OUNGUJHHFFQMBM-UHFFFAOYSA-M
• XLogP: 4.88
• TPSA: 124.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.60
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(difluoromethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine?

The IUPAC name of 2-[[5-(difluoromethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine (CID 174239698) is 2-[[5-(difluoromethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine.

What is the SMILES notation for 2-[[5-(difluoromethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine?

The canonical SMILES for 2-[[5-(difluoromethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine is O=S([O-])NC(c1ccccc1)c1c(F)cc(Oc2ncccc2-c2ccnc(NC3CNCC(C(F)F)C3)n2)c(F)c1F.

What is the InChIKey of 2-[[5-(difluoromethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine?

The InChIKey is OUNGUJHHFFQMBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25F5N6O3S/c29-19-12-21(23(30)24(31)22(19)25(39-43(40)41)15-5-2-1-3-6-15)42-27-18(7-4-9-35-27)20-8-10-36-28(38-20)37-17-11-16(26(32)33)13-34-14-17/h1-10,12,16-17,25-26,34,39H,11,13-14H2,(H,40,41)(H,36,37,38)/p-1.

What are the key properties of 2-[[5-(difluoromethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine?

2-[[5-(difluoromethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine has a molecular weight of 619.60 g/mol, XLogP of 4.88, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(difluoromethyl)piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]pyrimidine is sourced from PubChem (CID 174239698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).