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

C26H20F4N4O3S — CID 86766717

IUPAC(5R)-3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(C(=O)O)c(F)cc43)s2)c1
InChIInChI=1S/C26H20F4N4O3S/c1-13-7-19(33-22(8-13)34-21-10-15(4-6-31-21)26(28,29)30)20-12-32-24(38-20)25(37)5-2-3-14-9-16(23(35)36)18(27)11-17(14)25/h4,6-12,37H,2-3,5H2,1H3,(H,35,36)(H,31,33,34)/t25-/m1/s1
InChIKeyPNKAWGMVXIAEAY-RUZDIDTESA-N
MW544.53 g/mol
LogP6.08
Rot. Bonds5

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

(5R)-3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 86766717) has the molecular formula C26H20F4N4O3S and a molecular weight of 544.53 g/mol. Its IUPAC name is (5R)-3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
PubChem CID86766717
Molecular FormulaC26H20F4N4O3S
Molecular Weight544.53 g/mol
Exact Mass544.12
IUPAC Name(5R)-3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(C(=O)O)c(F)cc43)s2)c1
InChIInChI=1S/C26H20F4N4O3S/c1-13-7-19(33-22(8-13)34-21-10-15(4-6-31-21)26(28,29)30)20-12-32-24(38-20)25(37)5-2-3-14-9-16(23(35)36)18(27)11-17(14)25/h4,6-12,37H,2-3,5H2,1H3,(H,35,36)(H,31,33,34)/t25-/m1/s1
InChIKeyPNKAWGMVXIAEAY-RUZDIDTESA-N
XLogP6.08
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The IUPAC name of (5R)-3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 86766717) is (5R)-3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (5R)-3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The canonical SMILES for (5R)-3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(C(=O)O)c(F)cc43)s2)c1.
What is the InChIKey of (5R)-3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The InChIKey is PNKAWGMVXIAEAY-RUZDIDTESA-N. The full InChI is InChI=1S/C26H20F4N4O3S/c1-13-7-19(33-22(8-13)34-21-10-15(4-6-31-21)26(28,29)30)20-12-32-24(38-20)25(37)5-2-3-14-9-16(23(35)36)18(27)11-17(14)25/h4,6-12,37H,2-3,5H2,1H3,(H,35,36)(H,31,33,34)/t25-/m1/s1.
What are the key properties of (5R)-3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
(5R)-3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid has a molecular weight of 544.53 g/mol, XLogP of 6.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 86766717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).