4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-methyl-N-(2-pyridin-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

C30H26ClF3N6O2 — CID 71170937

About 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-methyl-N-(2-pyridin-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-methyl-N-(2-pyridin-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (PubChem CID 71170937) has the molecular formula C30H26ClF3N6O2 and a molecular weight of 595.03 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-methyl-N-(2-pyridin-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-methyl-N-(2-pyridin-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
• PubChem CID: 71170937
• Molecular Formula: C30H26ClF3N6O2
• Molecular Weight: 595.03 g/mol
• Exact Mass: 594.18
• IUPAC Name: 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-methyl-N-(2-pyridin-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
• SMILES: CN(CCc1ccccn1)C(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
• InChI: InChI=1S/C30H26ClF3N6O2/c1-40(14-11-21-6-2-3-12-35-21)29(41)19-10-13-36-27-24(15-19)28(38-18-37-27)39-22-8-9-26(25(31)17-22)42-23-7-4-5-20(16-23)30(32,33)34/h2-9,12,15-18H,10-11,13-14H2,1H3,(H2,36,37,38,39)
• InChIKey: UICZJKUYYGLQSD-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.03
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-methyl-N-(2-pyridin-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?

The IUPAC name of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-methyl-N-(2-pyridin-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (CID 71170937) is 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-methyl-N-(2-pyridin-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide.

What is the SMILES notation for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-methyl-N-(2-pyridin-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?

The canonical SMILES for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-methyl-N-(2-pyridin-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is CN(CCc1ccccn1)C(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1.

What is the InChIKey of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-methyl-N-(2-pyridin-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?

The InChIKey is UICZJKUYYGLQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N6O2/c1-40(14-11-21-6-2-3-12-35-21)29(41)19-10-13-36-27-24(15-19)28(38-18-37-27)39-22-8-9-26(25(31)17-22)42-23-7-4-5-20(16-23)30(32,33)34/h2-9,12,15-18H,10-11,13-14H2,1H3,(H2,36,37,38,39).

What are the key properties of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-methyl-N-(2-pyridin-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?

4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-methyl-N-(2-pyridin-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide has a molecular weight of 595.03 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-methyl-N-(2-pyridin-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is sourced from PubChem (CID 71170937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).