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

C29H29F5N10O4S — CID 164617664

IUPAC4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
SMILESCOc1ncc(-c2cnc(N(C(=O)CCC(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)cn2)cn1
InChIInChI=1S/C29H29F5N10O4S/c1-48-28-40-10-17(11-41-28)22-14-38-24(15-37-22)44(25(45)7-6-23(30)31)19-4-2-18(3-5-19)42-27-39-13-21(29(32,33)34)26(43-27)16-8-20(12-36-9-16)49(35,46)47/h8-15,18-19,23H,2-7H2,1H3,(H2,35,46,47)(H,39,42,43)
InChIKeyXRLRCSCLZKIULP-UHFFFAOYSA-N
MW708.67 g/mol
LogP4.26
Rot. Bonds11

About 4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-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-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide (PubChem CID 164617664) has the molecular formula C29H29F5N10O4S and a molecular weight of 708.67 g/mol. Its IUPAC name is 4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide.

Molecular Properties

Compound Name4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
PubChem CID164617664
Molecular FormulaC29H29F5N10O4S
Molecular Weight708.67 g/mol
Exact Mass708.20
IUPAC Name4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
SMILESCOc1ncc(-c2cnc(N(C(=O)CCC(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)cn2)cn1
InChIInChI=1S/C29H29F5N10O4S/c1-48-28-40-10-17(11-41-28)22-14-38-24(15-37-22)44(25(45)7-6-23(30)31)19-4-2-18(3-5-19)42-27-39-13-21(29(32,33)34)26(43-27)16-8-20(12-36-9-16)49(35,46)47/h8-15,18-19,23H,2-7H2,1H3,(H2,35,46,47)(H,39,42,43)
InChIKeyXRLRCSCLZKIULP-UHFFFAOYSA-N
XLogP4.26
TPSA191.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.67
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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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-sulfamoyl-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-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide (CID 164617664) is 4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-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-sulfamoyl-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-sulfamoyl-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(N)(=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-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?
The InChIKey is XRLRCSCLZKIULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5N10O4S/c1-48-28-40-10-17(11-41-28)22-14-38-24(15-37-22)44(25(45)7-6-23(30)31)19-4-2-18(3-5-19)42-27-39-13-21(29(32,33)34)26(43-27)16-8-20(12-36-9-16)49(35,46)47/h8-15,18-19,23H,2-7H2,1H3,(H2,35,46,47)(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-sulfamoyl-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-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide has a molecular weight of 708.67 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 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-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide is sourced from PubChem (CID 164617664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).