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

C28H31F3N10O3S — CID 164612823

IUPACN-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
SMILESCCCC(=O)N(c1cnc(-c2cnn(C)c2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3cncc(S(N)(=O)=O)c3)n2)CC1
InChIInChI=1S/C28H31F3N10O3S/c1-3-4-25(42)41(24-15-34-23(14-35-24)18-11-37-40(2)16-18)20-7-5-19(6-8-20)38-27-36-13-22(28(29,30)31)26(39-27)17-9-21(12-33-10-17)45(32,43)44/h9-16,19-20H,3-8H2,1-2H3,(H2,32,43,44)(H,36,38,39)
InChIKeyMQZYLAPZUUDCOT-UHFFFAOYSA-N
MW644.68 g/mol
LogP3.95
Rot. Bonds9

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

N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide (PubChem CID 164612823) has the molecular formula C28H31F3N10O3S and a molecular weight of 644.68 g/mol. Its IUPAC name is N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide.

Molecular Properties

Compound NameN-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
PubChem CID164612823
Molecular FormulaC28H31F3N10O3S
Molecular Weight644.68 g/mol
Exact Mass644.23
IUPAC NameN-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
SMILESCCCC(=O)N(c1cnc(-c2cnn(C)c2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3cncc(S(N)(=O)=O)c3)n2)CC1
InChIInChI=1S/C28H31F3N10O3S/c1-3-4-25(42)41(24-15-34-23(14-35-24)18-11-37-40(2)16-18)20-7-5-19(6-8-20)38-27-36-13-22(28(29,30)31)26(39-27)17-9-21(12-33-10-17)45(32,43)44/h9-16,19-20H,3-8H2,1-2H3,(H2,32,43,44)(H,36,38,39)
InChIKeyMQZYLAPZUUDCOT-UHFFFAOYSA-N
XLogP3.95
TPSA174.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.68
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?
The IUPAC name of N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide (CID 164612823) is N-[5-(1-methylpyrazol-4-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 N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?
The canonical SMILES for N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide is CCCC(=O)N(c1cnc(-c2cnn(C)c2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3cncc(S(N)(=O)=O)c3)n2)CC1.
What is the InChIKey of N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?
The InChIKey is MQZYLAPZUUDCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N10O3S/c1-3-4-25(42)41(24-15-34-23(14-35-24)18-11-37-40(2)16-18)20-7-5-19(6-8-20)38-27-36-13-22(28(29,30)31)26(39-27)17-9-21(12-33-10-17)45(32,43)44/h9-16,19-20H,3-8H2,1-2H3,(H2,32,43,44)(H,36,38,39).
What are the key properties of N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?
N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide has a molecular weight of 644.68 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide is sourced from PubChem (CID 164612823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).