4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide

C30H30F5N9O4S — CID 139534907

About 4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide

4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide (PubChem CID 139534907) has the molecular formula C30H30F5N9O4S and a molecular weight of 707.69 g/mol. Its IUPAC name is 4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide.

Molecular Properties

• Compound Name: 4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
• PubChem CID: 139534907
• Molecular Formula: C30H30F5N9O4S
• Molecular Weight: 707.69 g/mol
• Exact Mass: 707.21
• IUPAC Name: 4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
• SMILES: COc1ncc(-c2cnc(N(C(=O)CCC(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)cn2)cn1
• InChI: InChI=1S/C30H30F5N9O4S/c1-48-29-40-11-18(12-41-29)23-15-38-25(16-37-23)44(26(45)8-7-24(31)32)20-5-3-19(4-6-20)42-28-39-14-22(30(33,34)35)27(43-28)17-9-21(13-36-10-17)49(2,46)47/h9-16,19-20,24H,3-8H2,1-2H3,(H,39,42,43)
• InChIKey: HNNRAQQOQPHEPT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 165.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.69
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?

The IUPAC name of 4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide (CID 139534907) is 4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide.

What is the SMILES notation for 4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?

The canonical SMILES for 4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide is COc1ncc(-c2cnc(N(C(=O)CCC(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)cn2)cn1.

What is the InChIKey of 4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?

The InChIKey is HNNRAQQOQPHEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F5N9O4S/c1-48-29-40-11-18(12-41-29)23-15-38-25(16-37-23)44(26(45)8-7-24(31)32)20-5-3-19(4-6-20)42-28-39-14-22(30(33,34)35)27(43-28)17-9-21(13-36-10-17)49(2,46)47/h9-16,19-20,24H,3-8H2,1-2H3,(H,39,42,43).

What are the key properties of 4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?

4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide has a molecular weight of 707.69 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide is sourced from PubChem (CID 139534907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).