4-[4-(difluoromethoxy)-3-[4-[[(2E)-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanoyl]amino]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide

C27H25F2N7O4 — CID 138690594

About 4-[4-(difluoromethoxy)-3-[4-[[(2E)-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanoyl]amino]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide

4-[4-(difluoromethoxy)-3-[4-[[(2E)-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanoyl]amino]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide (PubChem CID 138690594) has the molecular formula C27H25F2N7O4 and a molecular weight of 549.54 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)-3-[4-[[(2E)-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanoyl]amino]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[4-(difluoromethoxy)-3-[4-[[(2E)-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanoyl]amino]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide
• PubChem CID: 138690594
• Molecular Formula: C27H25F2N7O4
• Molecular Weight: 549.54 g/mol
• Exact Mass: 549.19
• IUPAC Name: 4-[4-(difluoromethoxy)-3-[4-[[(2E)-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanoyl]amino]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide
• SMILES: C=NN1C=CC=N/C1=C(/C)C(=O)Nc1cn[nH]c1-c1cc(Oc2ccc(C(=O)N(C)C)cc2)ccc1OC(F)F
• InChI: InChI=1S/C27H25F2N7O4/c1-16(24-31-12-5-13-36(24)30-2)25(37)33-21-15-32-34-23(21)20-14-19(10-11-22(20)40-27(28)29)39-18-8-6-17(7-9-18)26(38)35(3)4/h5-15,27H,2H2,1,3-4H3,(H,32,34)(H,33,37)/b24-16+
• InChIKey: WNWNLQVRUJWVQU-LFVJCYFKSA-N
• XLogP: 4.86
• TPSA: 124.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)-3-[4-[[(2E)-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanoyl]amino]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide?

The IUPAC name of 4-[4-(difluoromethoxy)-3-[4-[[(2E)-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanoyl]amino]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide (CID 138690594) is 4-[4-(difluoromethoxy)-3-[4-[[(2E)-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanoyl]amino]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[4-(difluoromethoxy)-3-[4-[[(2E)-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanoyl]amino]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[4-(difluoromethoxy)-3-[4-[[(2E)-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanoyl]amino]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide is C=NN1C=CC=N/C1=C(/C)C(=O)Nc1cn[nH]c1-c1cc(Oc2ccc(C(=O)N(C)C)cc2)ccc1OC(F)F.

What is the InChIKey of 4-[4-(difluoromethoxy)-3-[4-[[(2E)-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanoyl]amino]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide?

The InChIKey is WNWNLQVRUJWVQU-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H25F2N7O4/c1-16(24-31-12-5-13-36(24)30-2)25(37)33-21-15-32-34-23(21)20-14-19(10-11-22(20)40-27(28)29)39-18-8-6-17(7-9-18)26(38)35(3)4/h5-15,27H,2H2,1,3-4H3,(H,32,34)(H,33,37)/b24-16+.

What are the key properties of 4-[4-(difluoromethoxy)-3-[4-[[(2E)-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanoyl]amino]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide?

4-[4-(difluoromethoxy)-3-[4-[[(2E)-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanoyl]amino]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide has a molecular weight of 549.54 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(difluoromethoxy)-3-[4-[[(2E)-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanoyl]amino]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 138690594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).