5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid

C30H30F3N5O4S — CID 24945276

IUPAC5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESNc1ccnc2cc(-c3ccc(-c4cc(N(C(=O)C5CCC(C(F)(F)F)CC5)C5CCOCC5)c(C(=O)O)s4)cc3)nn12
InChIInChI=1S/C30H30F3N5O4S/c31-30(32,33)20-7-5-19(6-8-20)28(39)37(21-10-13-42-14-11-21)23-16-24(43-27(23)29(40)41)18-3-1-17(2-4-18)22-15-26-35-12-9-25(34)38(26)36-22/h1-4,9,12,15-16,19-21H,5-8,10-11,13-14,34H2,(H,40,41)
InChIKeyRGTGESSVVFYPEJ-UHFFFAOYSA-N
MW613.66 g/mol
LogP6.29
Rot. Bonds6

About 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid

5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (PubChem CID 24945276) has the molecular formula C30H30F3N5O4S and a molecular weight of 613.66 g/mol. Its IUPAC name is 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
PubChem CID24945276
Molecular FormulaC30H30F3N5O4S
Molecular Weight613.66 g/mol
Exact Mass613.20
IUPAC Name5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESNc1ccnc2cc(-c3ccc(-c4cc(N(C(=O)C5CCC(C(F)(F)F)CC5)C5CCOCC5)c(C(=O)O)s4)cc3)nn12
InChIInChI=1S/C30H30F3N5O4S/c31-30(32,33)20-7-5-19(6-8-20)28(39)37(21-10-13-42-14-11-21)23-16-24(43-27(23)29(40)41)18-3-1-17(2-4-18)22-15-26-35-12-9-25(34)38(26)36-22/h1-4,9,12,15-16,19-21H,5-8,10-11,13-14,34H2,(H,40,41)
InChIKeyRGTGESSVVFYPEJ-UHFFFAOYSA-N
XLogP6.29
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.66
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (CID 24945276) is 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is Nc1ccnc2cc(-c3ccc(-c4cc(N(C(=O)C5CCC(C(F)(F)F)CC5)C5CCOCC5)c(C(=O)O)s4)cc3)nn12.
What is the InChIKey of 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The InChIKey is RGTGESSVVFYPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O4S/c31-30(32,33)20-7-5-19(6-8-20)28(39)37(21-10-13-42-14-11-21)23-16-24(43-27(23)29(40)41)18-3-1-17(2-4-18)22-15-26-35-12-9-25(34)38(26)36-22/h1-4,9,12,15-16,19-21H,5-8,10-11,13-14,34H2,(H,40,41).
What are the key properties of 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid has a molecular weight of 613.66 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(7-aminopyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 24945276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).