3-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclopentane-1-carboxylic acid

C23H23F3N4O3S — CID 90092750

IUPAC3-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclopentane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C(C)(O)C3CCC(C(=O)O)C3)s2)c1
InChIInChI=1S/C23H23F3N4O3S/c1-12-7-16(29-19(8-12)30-18-10-15(5-6-27-18)23(24,25)26)17-11-28-21(34-17)22(2,33)14-4-3-13(9-14)20(31)32/h5-8,10-11,13-14,33H,3-4,9H2,1-2H3,(H,31,32)(H,27,29,30)
InChIKeyTXJZHEPRGKFTNQ-UHFFFAOYSA-N
MW492.52 g/mol
LogP5.38
Rot. Bonds6

About 3-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclopentane-1-carboxylic acid

3-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclopentane-1-carboxylic acid (PubChem CID 90092750) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is 3-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclopentane-1-carboxylic acid
PubChem CID90092750
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC Name3-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclopentane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C(C)(O)C3CCC(C(=O)O)C3)s2)c1
InChIInChI=1S/C23H23F3N4O3S/c1-12-7-16(29-19(8-12)30-18-10-15(5-6-27-18)23(24,25)26)17-11-28-21(34-17)22(2,33)14-4-3-13(9-14)20(31)32/h5-8,10-11,13-14,33H,3-4,9H2,1-2H3,(H,31,32)(H,27,29,30)
InChIKeyTXJZHEPRGKFTNQ-UHFFFAOYSA-N
XLogP5.38
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclopentane-1-carboxylic acid (CID 90092750) is 3-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclopentane-1-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C(C)(O)C3CCC(C(=O)O)C3)s2)c1.
What is the InChIKey of 3-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclopentane-1-carboxylic acid?
The InChIKey is TXJZHEPRGKFTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-12-7-16(29-19(8-12)30-18-10-15(5-6-27-18)23(24,25)26)17-11-28-21(34-17)22(2,33)14-4-3-13(9-14)20(31)32/h5-8,10-11,13-14,33H,3-4,9H2,1-2H3,(H,31,32)(H,27,29,30).
What are the key properties of 3-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclopentane-1-carboxylic acid?
3-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclopentane-1-carboxylic acid has a molecular weight of 492.52 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 90092750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).