N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-N-methylformamide

C29H30F3N9O3 — CID 155729469

About N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-N-methylformamide

N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-N-methylformamide (PubChem CID 155729469) has the molecular formula C29H30F3N9O3 and a molecular weight of 609.61 g/mol. Its IUPAC name is N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-N-methylformamide.

Molecular Properties

• Compound Name: N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-N-methylformamide
• PubChem CID: 155729469
• Molecular Formula: C29H30F3N9O3
• Molecular Weight: 609.61 g/mol
• Exact Mass: 609.24
• IUPAC Name: N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-N-methylformamide
• SMILES: CN(C=O)c1cc(-c2cnc(N3CCN(C4COC4)CC3)nc2)c(F)cc1N(C)Cc1ccc(-c2nnc(C(F)F)o2)cn1
• InChI: InChI=1S/C29H30F3N9O3/c1-38(14-20-4-3-18(11-33-20)27-36-37-28(44-27)26(31)32)25-10-23(30)22(9-24(25)39(2)17-42)19-12-34-29(35-13-19)41-7-5-40(6-8-41)21-15-43-16-21/h3-4,9-13,17,21,26H,5-8,14-16H2,1-2H3
• InChIKey: RVSNRQUWTIXFSI-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 116.85 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.61
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-N-methylformamide?

The IUPAC name of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-N-methylformamide (CID 155729469) is N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-N-methylformamide.

What is the SMILES notation for N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-N-methylformamide?

The canonical SMILES for N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-N-methylformamide is CN(C=O)c1cc(-c2cnc(N3CCN(C4COC4)CC3)nc2)c(F)cc1N(C)Cc1ccc(-c2nnc(C(F)F)o2)cn1.

What is the InChIKey of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-N-methylformamide?

The InChIKey is RVSNRQUWTIXFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N9O3/c1-38(14-20-4-3-18(11-33-20)27-36-37-28(44-27)26(31)32)25-10-23(30)22(9-24(25)39(2)17-42)19-12-34-29(35-13-19)41-7-5-40(6-8-41)21-15-43-16-21/h3-4,9-13,17,21,26H,5-8,14-16H2,1-2H3.

What are the key properties of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-N-methylformamide?

N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-N-methylformamide has a molecular weight of 609.61 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-fluoro-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-N-methylformamide is sourced from PubChem (CID 155729469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).