5-hydroxy-2-methyl-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid

C27H23F3N4O3S — CID 89485749

IUPAC5-hydroxy-2-methyl-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3(O)CCCc4c3ccc(C)c4C(=O)O)s2)c1
InChIInChI=1S/C27H23F3N4O3S/c1-14-10-19(33-22(11-14)34-21-12-16(7-9-31-21)27(28,29)30)20-13-32-25(38-20)26(37)8-3-4-17-18(26)6-5-15(2)23(17)24(35)36/h5-7,9-13,37H,3-4,8H2,1-2H3,(H,35,36)(H,31,33,34)
InChIKeyKKUJYRRFMXWGOJ-UHFFFAOYSA-N
MW540.57 g/mol
LogP6.25
Rot. Bonds5

About 5-hydroxy-2-methyl-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid

5-hydroxy-2-methyl-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid (PubChem CID 89485749) has the molecular formula C27H23F3N4O3S and a molecular weight of 540.57 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-methyl-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid
PubChem CID89485749
Molecular FormulaC27H23F3N4O3S
Molecular Weight540.57 g/mol
Exact Mass540.14
IUPAC Name5-hydroxy-2-methyl-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3(O)CCCc4c3ccc(C)c4C(=O)O)s2)c1
InChIInChI=1S/C27H23F3N4O3S/c1-14-10-19(33-22(11-14)34-21-12-16(7-9-31-21)27(28,29)30)20-13-32-25(38-20)26(37)8-3-4-17-18(26)6-5-15(2)23(17)24(35)36/h5-7,9-13,37H,3-4,8H2,1-2H3,(H,35,36)(H,31,33,34)
InChIKeyKKUJYRRFMXWGOJ-UHFFFAOYSA-N
XLogP6.25
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methyl-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid?
The IUPAC name of 5-hydroxy-2-methyl-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid (CID 89485749) is 5-hydroxy-2-methyl-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2-methyl-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid?
The canonical SMILES for 5-hydroxy-2-methyl-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3(O)CCCc4c3ccc(C)c4C(=O)O)s2)c1.
What is the InChIKey of 5-hydroxy-2-methyl-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid?
The InChIKey is KKUJYRRFMXWGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3S/c1-14-10-19(33-22(11-14)34-21-12-16(7-9-31-21)27(28,29)30)20-13-32-25(38-20)26(37)8-3-4-17-18(26)6-5-15(2)23(17)24(35)36/h5-7,9-13,37H,3-4,8H2,1-2H3,(H,35,36)(H,31,33,34).
What are the key properties of 5-hydroxy-2-methyl-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid?
5-hydroxy-2-methyl-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid has a molecular weight of 540.57 g/mol, XLogP of 6.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methyl-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 89485749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).