(5S)-5-hydroxy-1-methoxy-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

C27H23F3N4O4S — CID 70978168

IUPAC(5S)-5-hydroxy-1-methoxy-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
SMILESCOc1c(C(=O)O)ccc2c1CCC[C@@]2(O)c1ncc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1
InChIInChI=1S/C27H23F3N4O4S/c1-14-10-19(33-22(11-14)34-21-12-15(7-9-31-21)27(28,29)30)20-13-32-25(39-20)26(37)8-3-4-16-18(26)6-5-17(24(35)36)23(16)38-2/h5-7,9-13,37H,3-4,8H2,1-2H3,(H,35,36)(H,31,33,34)/t26-/m0/s1
InChIKeyFKOBAHHZUSXBIA-SANMLTNESA-N
MW556.57 g/mol
LogP5.95
Rot. Bonds6

About (5S)-5-hydroxy-1-methoxy-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

(5S)-5-hydroxy-1-methoxy-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 70978168) has the molecular formula C27H23F3N4O4S and a molecular weight of 556.57 g/mol. Its IUPAC name is (5S)-5-hydroxy-1-methoxy-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(5S)-5-hydroxy-1-methoxy-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 CID70978168
Molecular FormulaC27H23F3N4O4S
Molecular Weight556.57 g/mol
Exact Mass556.14
IUPAC Name(5S)-5-hydroxy-1-methoxy-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
SMILESCOc1c(C(=O)O)ccc2c1CCC[C@@]2(O)c1ncc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1
InChIInChI=1S/C27H23F3N4O4S/c1-14-10-19(33-22(11-14)34-21-12-15(7-9-31-21)27(28,29)30)20-13-32-25(39-20)26(37)8-3-4-16-18(26)6-5-17(24(35)36)23(16)38-2/h5-7,9-13,37H,3-4,8H2,1-2H3,(H,35,36)(H,31,33,34)/t26-/m0/s1
InChIKeyFKOBAHHZUSXBIA-SANMLTNESA-N
XLogP5.95
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5S)-5-hydroxy-1-methoxy-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 (5S)-5-hydroxy-1-methoxy-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 (5S)-5-hydroxy-1-methoxy-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 70978168) is (5S)-5-hydroxy-1-methoxy-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 (5S)-5-hydroxy-1-methoxy-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 (5S)-5-hydroxy-1-methoxy-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 COc1c(C(=O)O)ccc2c1CCC[C@@]2(O)c1ncc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1.
What is the InChIKey of (5S)-5-hydroxy-1-methoxy-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 FKOBAHHZUSXBIA-SANMLTNESA-N. The full InChI is InChI=1S/C27H23F3N4O4S/c1-14-10-19(33-22(11-14)34-21-12-15(7-9-31-21)27(28,29)30)20-13-32-25(39-20)26(37)8-3-4-16-18(26)6-5-17(24(35)36)23(16)38-2/h5-7,9-13,37H,3-4,8H2,1-2H3,(H,35,36)(H,31,33,34)/t26-/m0/s1.
What are the key properties of (5S)-5-hydroxy-1-methoxy-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?
(5S)-5-hydroxy-1-methoxy-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 556.57 g/mol, XLogP of 5.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-1-methoxy-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 70978168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).