(5S)-5-hydroxy-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

C26H21F3N4O3S — CID 86766726

IUPAC(5S)-5-hydroxy-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([C@]3(O)CCCc4c(C(=O)O)cccc43)s2)c1
InChIInChI=1S/C26H21F3N4O3S/c1-14-10-19(32-22(11-14)33-21-12-15(7-9-30-21)26(27,28)29)20-13-31-24(37-20)25(36)8-3-5-16-17(23(34)35)4-2-6-18(16)25/h2,4,6-7,9-13,36H,3,5,8H2,1H3,(H,34,35)(H,30,32,33)/t25-/m0/s1
InChIKeyOCQAZEACLVLCPN-VWLOTQADSA-N
MW526.54 g/mol
LogP5.94
Rot. Bonds5

About (5S)-5-hydroxy-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

(5S)-5-hydroxy-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 86766726) has the molecular formula C26H21F3N4O3S and a molecular weight of 526.54 g/mol. Its IUPAC name is (5S)-5-hydroxy-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 Name(5S)-5-hydroxy-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 CID86766726
Molecular FormulaC26H21F3N4O3S
Molecular Weight526.54 g/mol
Exact Mass526.13
IUPAC Name(5S)-5-hydroxy-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([C@]3(O)CCCc4c(C(=O)O)cccc43)s2)c1
InChIInChI=1S/C26H21F3N4O3S/c1-14-10-19(32-22(11-14)33-21-12-15(7-9-30-21)26(27,28)29)20-13-31-24(37-20)25(36)8-3-5-16-17(23(34)35)4-2-6-18(16)25/h2,4,6-7,9-13,36H,3,5,8H2,1H3,(H,34,35)(H,30,32,33)/t25-/m0/s1
InChIKeyOCQAZEACLVLCPN-VWLOTQADSA-N
XLogP5.94
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5S)-5-hydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-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 (5S)-5-hydroxy-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 86766726) is (5S)-5-hydroxy-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 (5S)-5-hydroxy-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 (5S)-5-hydroxy-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([C@]3(O)CCCc4c(C(=O)O)cccc43)s2)c1.
What is the InChIKey of (5S)-5-hydroxy-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 OCQAZEACLVLCPN-VWLOTQADSA-N. The full InChI is InChI=1S/C26H21F3N4O3S/c1-14-10-19(32-22(11-14)33-21-12-15(7-9-30-21)26(27,28)29)20-13-31-24(37-20)25(36)8-3-5-16-17(23(34)35)4-2-6-18(16)25/h2,4,6-7,9-13,36H,3,5,8H2,1H3,(H,34,35)(H,30,32,33)/t25-/m0/s1.
What are the key properties of (5S)-5-hydroxy-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?
(5S)-5-hydroxy-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 526.54 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-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 86766726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).