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

C27H23N7O3S — CID 89486090

IUPAC(5S)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(-c3cn[nH]n3)ccn2)nc(-c2cnc([C@]3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C27H23N7O3S/c1-15-9-20(31-24(10-15)32-23-12-17(6-8-28-23)21-13-30-34-33-21)22-14-29-26(38-22)27(37)7-2-3-16-11-18(25(35)36)4-5-19(16)27/h4-6,8-14,37H,2-3,7H2,1H3,(H,35,36)(H,28,31,32)(H,30,33,34)/t27-/m0/s1
InChIKeyCFRUPZABOQMKCQ-MHZLTWQESA-N
MW525.59 g/mol
LogP4.71
Rot. Bonds6

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

(5S)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 89486090) has the molecular formula C27H23N7O3S and a molecular weight of 525.59 g/mol. Its IUPAC name is (5S)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-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-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
PubChem CID89486090
Molecular FormulaC27H23N7O3S
Molecular Weight525.59 g/mol
Exact Mass525.16
IUPAC Name(5S)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(-c3cn[nH]n3)ccn2)nc(-c2cnc([C@]3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C27H23N7O3S/c1-15-9-20(31-24(10-15)32-23-12-17(6-8-28-23)21-13-30-34-33-21)22-14-29-26(38-22)27(37)7-2-3-16-11-18(25(35)36)4-5-19(16)27/h4-6,8-14,37H,2-3,7H2,1H3,(H,35,36)(H,28,31,32)(H,30,33,34)/t27-/m0/s1
InChIKeyCFRUPZABOQMKCQ-MHZLTWQESA-N
XLogP4.71
TPSA149.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (5S)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-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-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-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-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 89486090) is (5S)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-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-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-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-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is Cc1cc(Nc2cc(-c3cn[nH]n3)ccn2)nc(-c2cnc([C@]3(O)CCCc4cc(C(=O)O)ccc43)s2)c1.
What is the InChIKey of (5S)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The InChIKey is CFRUPZABOQMKCQ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H23N7O3S/c1-15-9-20(31-24(10-15)32-23-12-17(6-8-28-23)21-13-30-34-33-21)22-14-29-26(38-22)27(37)7-2-3-16-11-18(25(35)36)4-5-19(16)27/h4-6,8-14,37H,2-3,7H2,1H3,(H,35,36)(H,28,31,32)(H,30,33,34)/t27-/m0/s1.
What are the key properties of (5S)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
(5S)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid has a molecular weight of 525.59 g/mol, XLogP of 4.71, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-5-[5-[4-methyl-6-[[4-(2H-triazol-4-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 89486090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).