4-[2-[4-[3-(difluoromethoxy)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

C27H25F2N9O4 — CID 146304939

About 4-[2-[4-[3-(difluoromethoxy)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

4-[2-[4-[3-(difluoromethoxy)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 146304939) has the molecular formula C27H25F2N9O4 and a molecular weight of 577.55 g/mol. Its IUPAC name is 4-[2-[4-[3-(difluoromethoxy)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[4-[3-(difluoromethoxy)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 146304939
• Molecular Formula: C27H25F2N9O4
• Molecular Weight: 577.55 g/mol
• Exact Mass: 577.20
• IUPAC Name: 4-[2-[4-[3-(difluoromethoxy)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: COc1cc(C(=O)N2CC(OC(F)F)C2)ccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C27H25F2N9O4/c1-16(12-38-15-33-35-36-38)41-23-7-17(3-4-19(23)9-30)20-10-31-27(32-11-20)34-22-6-5-18(8-24(22)40-2)25(39)37-13-21(14-37)42-26(28)29/h3-8,10-11,15-16,21,26H,12-14H2,1-2H3,(H,31,32,34)/t16-/m0/s1
• InChIKey: NGAWMENORJBYPR-INIZCTEOSA-N
• XLogP: 3.29
• TPSA: 153.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.55
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-(difluoromethoxy)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[4-[3-(difluoromethoxy)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 146304939) is 4-[2-[4-[3-(difluoromethoxy)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

What is the SMILES notation for 4-[2-[4-[3-(difluoromethoxy)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The canonical SMILES for 4-[2-[4-[3-(difluoromethoxy)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is COc1cc(C(=O)N2CC(OC(F)F)C2)ccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 4-[2-[4-[3-(difluoromethoxy)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The InChIKey is NGAWMENORJBYPR-INIZCTEOSA-N. The full InChI is InChI=1S/C27H25F2N9O4/c1-16(12-38-15-33-35-36-38)41-23-7-17(3-4-19(23)9-30)20-10-31-27(32-11-20)34-22-6-5-18(8-24(22)40-2)25(39)37-13-21(14-37)42-26(28)29/h3-8,10-11,15-16,21,26H,12-14H2,1-2H3,(H,31,32,34)/t16-/m0/s1.

What are the key properties of 4-[2-[4-[3-(difluoromethoxy)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

4-[2-[4-[3-(difluoromethoxy)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 577.55 g/mol, XLogP of 3.29, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[3-(difluoromethoxy)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 146304939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).