2,2-difluoroethyl N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

C27H27F5N10O4S — CID 164609798

IUPAC2,2-difluoroethyl N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCn1cc(-c2cnc(N(C(=O)OCC(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)cn2)cn1
InChIInChI=1S/C27H27F5N10O4S/c1-41-13-16(8-38-41)21-11-36-23(12-35-21)42(26(43)46-14-22(28)29)18-4-2-17(3-5-18)39-25-37-10-20(27(30,31)32)24(40-25)15-6-19(9-34-7-15)47(33,44)45/h6-13,17-18,22H,2-5,14H2,1H3,(H2,33,44,45)(H,37,39,40)
InChIKeyFMZBGYHTYMVLFJ-UHFFFAOYSA-N
MW682.64 g/mol
LogP4.03
Rot. Bonds9

About 2,2-difluoroethyl N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

2,2-difluoroethyl N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 164609798) has the molecular formula C27H27F5N10O4S and a molecular weight of 682.64 g/mol. Its IUPAC name is 2,2-difluoroethyl N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Name2,2-difluoroethyl N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID164609798
Molecular FormulaC27H27F5N10O4S
Molecular Weight682.64 g/mol
Exact Mass682.19
IUPAC Name2,2-difluoroethyl N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCn1cc(-c2cnc(N(C(=O)OCC(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)cn2)cn1
InChIInChI=1S/C27H27F5N10O4S/c1-41-13-16(8-38-41)21-11-36-23(12-35-21)42(26(43)46-14-22(28)29)18-4-2-17(3-5-18)39-25-37-10-20(27(30,31)32)24(40-25)15-6-19(9-34-7-15)47(33,44)45/h6-13,17-18,22H,2-5,14H2,1H3,(H2,33,44,45)(H,37,39,40)
InChIKeyFMZBGYHTYMVLFJ-UHFFFAOYSA-N
XLogP4.03
TPSA184.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.64
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2,2-difluoroethyl N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of 2,2-difluoroethyl N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 164609798) is 2,2-difluoroethyl N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for 2,2-difluoroethyl N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for 2,2-difluoroethyl N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is Cn1cc(-c2cnc(N(C(=O)OCC(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)cn2)cn1.
What is the InChIKey of 2,2-difluoroethyl N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is FMZBGYHTYMVLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5N10O4S/c1-41-13-16(8-38-41)21-11-36-23(12-35-21)42(26(43)46-14-22(28)29)18-4-2-17(3-5-18)39-25-37-10-20(27(30,31)32)24(40-25)15-6-19(9-34-7-15)47(33,44)45/h6-13,17-18,22H,2-5,14H2,1H3,(H2,33,44,45)(H,37,39,40).
What are the key properties of 2,2-difluoroethyl N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
2,2-difluoroethyl N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 682.64 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 164609798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).