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

C29H29F3N4O3S — CID 23628085

IUPAC5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESCc1ccn2nc(-c3ccc(-c4cc(N(C(=O)C5CCC(C(F)(F)F)CC5)C(C)C)c(C(=O)O)s4)cc3)cc2n1
InChIInChI=1S/C29H29F3N4O3S/c1-16(2)36(27(37)20-8-10-21(11-9-20)29(30,31)32)23-15-24(40-26(23)28(38)39)19-6-4-18(5-7-19)22-14-25-33-17(3)12-13-35(25)34-22/h4-7,12-16,20-21H,8-11H2,1-3H3,(H,38,39)
InChIKeyPFZGNIURNRVHPN-UHFFFAOYSA-N
MW570.64 g/mol
LogP7.24
Rot. Bonds6

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

5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (PubChem CID 23628085) has the molecular formula C29H29F3N4O3S and a molecular weight of 570.64 g/mol. Its IUPAC name is 5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
PubChem CID23628085
Molecular FormulaC29H29F3N4O3S
Molecular Weight570.64 g/mol
Exact Mass570.19
IUPAC Name5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESCc1ccn2nc(-c3ccc(-c4cc(N(C(=O)C5CCC(C(F)(F)F)CC5)C(C)C)c(C(=O)O)s4)cc3)cc2n1
InChIInChI=1S/C29H29F3N4O3S/c1-16(2)36(27(37)20-8-10-21(11-9-20)29(30,31)32)23-15-24(40-26(23)28(38)39)19-6-4-18(5-7-19)22-14-25-33-17(3)12-13-35(25)34-22/h4-7,12-16,20-21H,8-11H2,1-3H3,(H,38,39)
InChIKeyPFZGNIURNRVHPN-UHFFFAOYSA-N
XLogP7.24
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (CID 23628085) is 5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is Cc1ccn2nc(-c3ccc(-c4cc(N(C(=O)C5CCC(C(F)(F)F)CC5)C(C)C)c(C(=O)O)s4)cc3)cc2n1.
What is the InChIKey of 5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The InChIKey is PFZGNIURNRVHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3S/c1-16(2)36(27(37)20-8-10-21(11-9-20)29(30,31)32)23-15-24(40-26(23)28(38)39)19-6-4-18(5-7-19)22-14-25-33-17(3)12-13-35(25)34-22/h4-7,12-16,20-21H,8-11H2,1-3H3,(H,38,39).
What are the key properties of 5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid has a molecular weight of 570.64 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 23628085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).