cis-(1S,4R)-4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid

C23H24F3N5O3S — CID 75202369

IUPACcis-(1S,4R)-4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)C[C@@](O)(c2ncc(-c3cc(N)cc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CC[C@@H]1C(=O)O
InChIInChI=1S/C23H24F3N5O3S/c1-21(2)11-22(34,5-3-14(21)19(32)33)20-29-10-16(35-20)15-8-13(27)9-18(30-15)31-17-7-12(4-6-28-17)23(24,25)26/h4,6-10,14,34H,3,5,11H2,1-2H3,(H,32,33)(H3,27,28,30,31)/t14-,22-/m1/s1
InChIKeySGKHADRNTXINIQ-JLCFBVMHSA-N
MW507.54 g/mol
LogP5.04
Rot. Bonds5

About cis-(1S,4R)-4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid

cis-(1S,4R)-4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 75202369) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is cis-(1S,4R)-4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,4R)-4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
PubChem CID75202369
Molecular FormulaC23H24F3N5O3S
Molecular Weight507.54 g/mol
Exact Mass507.16
IUPAC Namecis-(1S,4R)-4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)C[C@@](O)(c2ncc(-c3cc(N)cc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CC[C@@H]1C(=O)O
InChIInChI=1S/C23H24F3N5O3S/c1-21(2)11-22(34,5-3-14(21)19(32)33)20-29-10-16(35-20)15-8-13(27)9-18(30-15)31-17-7-12(4-6-28-17)23(24,25)26/h4,6-10,14,34H,3,5,11H2,1-2H3,(H,32,33)(H3,27,28,30,31)/t14-,22-/m1/s1
InChIKeySGKHADRNTXINIQ-JLCFBVMHSA-N
XLogP5.04
TPSA134.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze cis-(1S,4R)-4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-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 cis-(1S,4R)-4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,4R)-4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (CID 75202369) is cis-(1S,4R)-4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,4R)-4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,4R)-4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is CC1(C)C[C@@](O)(c2ncc(-c3cc(N)cc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,4R)-4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is SGKHADRNTXINIQ-JLCFBVMHSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c1-21(2)11-22(34,5-3-14(21)19(32)33)20-29-10-16(35-20)15-8-13(27)9-18(30-15)31-17-7-12(4-6-28-17)23(24,25)26/h4,6-10,14,34H,3,5,11H2,1-2H3,(H,32,33)(H3,27,28,30,31)/t14-,22-/m1/s1.
What are the key properties of cis-(1S,4R)-4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?
cis-(1S,4R)-4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 507.54 g/mol, XLogP of 5.04, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4R)-4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 75202369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).