(2,4-difluorophenyl)-[4-[2-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperidin-1-yl]methanone;nitrous acid

C32H32F2N8O4 — CID 118672283

About (2,4-difluorophenyl)-[4-[2-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperidin-1-yl]methanone;nitrous acid

(2,4-difluorophenyl)-[4-[2-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperidin-1-yl]methanone;nitrous acid (PubChem CID 118672283) has the molecular formula C32H32F2N8O4 and a molecular weight of 630.66 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[4-[2-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperidin-1-yl]methanone;nitrous acid.

Molecular Properties

• Compound Name: (2,4-difluorophenyl)-[4-[2-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperidin-1-yl]methanone;nitrous acid
• PubChem CID: 118672283
• Molecular Formula: C32H32F2N8O4
• Molecular Weight: 630.66 g/mol
• Exact Mass: 630.25
• IUPAC Name: (2,4-difluorophenyl)-[4-[2-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperidin-1-yl]methanone;nitrous acid
• SMILES: CCC(CC1CCN(C(=O)c2ccc(F)cc2F)CC1)n1cc(-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)cn1.O=NO
• InChI: InChI=1S/C32H31F2N7O2.HNO2/c1-2-26(14-21-9-12-40(13-10-21)31(42)27-7-6-24(33)16-28(27)34)41-19-23(17-37-41)29-8-11-36-32(39-29)38-25-5-3-4-22(15-25)30-18-35-20-43-30;2-1-3/h3-8,11,15-21,26H,2,9-10,12-14H2,1H3,(H,36,38,39);(H,2,3)
• InChIKey: WPRIKYNYJCWPHB-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 151.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.66
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[4-[2-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperidin-1-yl]methanone;nitrous acid?

The IUPAC name of (2,4-difluorophenyl)-[4-[2-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperidin-1-yl]methanone;nitrous acid (CID 118672283) is (2,4-difluorophenyl)-[4-[2-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperidin-1-yl]methanone;nitrous acid.

What is the SMILES notation for (2,4-difluorophenyl)-[4-[2-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperidin-1-yl]methanone;nitrous acid?

The canonical SMILES for (2,4-difluorophenyl)-[4-[2-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperidin-1-yl]methanone;nitrous acid is CCC(CC1CCN(C(=O)c2ccc(F)cc2F)CC1)n1cc(-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)cn1.O=NO.

What is the InChIKey of (2,4-difluorophenyl)-[4-[2-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperidin-1-yl]methanone;nitrous acid?

The InChIKey is WPRIKYNYJCWPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O2.HNO2/c1-2-26(14-21-9-12-40(13-10-21)31(42)27-7-6-24(33)16-28(27)34)41-19-23(17-37-41)29-8-11-36-32(39-29)38-25-5-3-4-22(15-25)30-18-35-20-43-30;2-1-3/h3-8,11,15-21,26H,2,9-10,12-14H2,1H3,(H,36,38,39);(H,2,3).

What are the key properties of (2,4-difluorophenyl)-[4-[2-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperidin-1-yl]methanone;nitrous acid?

(2,4-difluorophenyl)-[4-[2-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperidin-1-yl]methanone;nitrous acid has a molecular weight of 630.66 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-difluorophenyl)-[4-[2-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperidin-1-yl]methanone;nitrous acid is sourced from PubChem (CID 118672283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).