N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide

C28H19F6N5O2S2 — CID 86608122

IUPACN-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc(C#Cc3cnn4c(C(F)(F)F)cc(-c5ccc(C(F)(F)F)cc5)nc34)s2)cc(C)n1
InChIInChI=1S/C28H19F6N5O2S2/c1-16-11-18(12-17(2)37-16)14-36-43(40,41)25-10-9-22(42-25)8-5-20-15-35-39-24(28(32,33)34)13-23(38-26(20)39)19-3-6-21(7-4-19)27(29,30)31/h3-4,6-7,9-13,15,36H,14H2,1-2H3
InChIKeyVOHUECICZANGMQ-UHFFFAOYSA-N
MW635.62 g/mol
LogP6.39
Rot. Bonds5

About N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide

N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide (PubChem CID 86608122) has the molecular formula C28H19F6N5O2S2 and a molecular weight of 635.62 g/mol. Its IUPAC name is N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide
PubChem CID86608122
Molecular FormulaC28H19F6N5O2S2
Molecular Weight635.62 g/mol
Exact Mass635.09
IUPAC NameN-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc(C#Cc3cnn4c(C(F)(F)F)cc(-c5ccc(C(F)(F)F)cc5)nc34)s2)cc(C)n1
InChIInChI=1S/C28H19F6N5O2S2/c1-16-11-18(12-17(2)37-16)14-36-43(40,41)25-10-9-22(42-25)8-5-20-15-35-39-24(28(32,33)34)13-23(38-26(20)39)19-3-6-21(7-4-19)27(29,30)31/h3-4,6-7,9-13,15,36H,14H2,1-2H3
InChIKeyVOHUECICZANGMQ-UHFFFAOYSA-N
XLogP6.39
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.62
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide?
The IUPAC name of N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide (CID 86608122) is N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide is Cc1cc(CNS(=O)(=O)c2ccc(C#Cc3cnn4c(C(F)(F)F)cc(-c5ccc(C(F)(F)F)cc5)nc34)s2)cc(C)n1.
What is the InChIKey of N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide?
The InChIKey is VOHUECICZANGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F6N5O2S2/c1-16-11-18(12-17(2)37-16)14-36-43(40,41)25-10-9-22(42-25)8-5-20-15-35-39-24(28(32,33)34)13-23(38-26(20)39)19-3-6-21(7-4-19)27(29,30)31/h3-4,6-7,9-13,15,36H,14H2,1-2H3.
What are the key properties of N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide?
N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide has a molecular weight of 635.62 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide is sourced from PubChem (CID 86608122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).