4-[1-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

C24H27FN4O3S — CID 70675827

IUPAC4-[1-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C)c(F)cn2)nc(-c2cnc(C(C)(O)C3CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C24H27FN4O3S/c1-13-8-18(28-21(9-13)29-20-10-14(2)17(25)11-26-20)19-12-27-23(33-19)24(3,32)16-6-4-15(5-7-16)22(30)31/h8-12,15-16,32H,4-7H2,1-3H3,(H,30,31)(H,26,28,29)
InChIKeyWTOYVMRZKUNBTQ-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.20
Rot. Bonds6

About 4-[1-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

4-[1-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (PubChem CID 70675827) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[1-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
PubChem CID70675827
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC Name4-[1-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C)c(F)cn2)nc(-c2cnc(C(C)(O)C3CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C24H27FN4O3S/c1-13-8-18(28-21(9-13)29-20-10-14(2)17(25)11-26-20)19-12-27-23(33-19)24(3,32)16-6-4-15(5-7-16)22(30)31/h8-12,15-16,32H,4-7H2,1-3H3,(H,30,31)(H,26,28,29)
InChIKeyWTOYVMRZKUNBTQ-UHFFFAOYSA-N
XLogP5.20
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (CID 70675827) is 4-[1-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C)c(F)cn2)nc(-c2cnc(C(C)(O)C3CCC(C(=O)O)CC3)s2)c1.
What is the InChIKey of 4-[1-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The InChIKey is WTOYVMRZKUNBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-13-8-18(28-21(9-13)29-20-10-14(2)17(25)11-26-20)19-12-27-23(33-19)24(3,32)16-6-4-15(5-7-16)22(30)31/h8-12,15-16,32H,4-7H2,1-3H3,(H,30,31)(H,26,28,29).
What are the key properties of 4-[1-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
4-[1-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid has a molecular weight of 470.57 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70675827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).