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

C28H24N6O3S — CID 70978319

IUPAC5-hydroxy-5-[5-[4-methyl-6-[(4-pyrazol-1-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(-n3cccn3)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C28H24N6O3S/c1-17-12-22(32-25(13-17)33-24-15-20(7-10-29-24)34-11-3-9-31-34)23-16-30-27(38-23)28(37)8-2-4-18-14-19(26(35)36)5-6-21(18)28/h3,5-7,9-16,37H,2,4,8H2,1H3,(H,35,36)(H,29,32,33)
InChIKeyLXIZGPMVTRFUJA-UHFFFAOYSA-N
MW524.61 g/mol
LogP5.11
Rot. Bonds6

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

5-hydroxy-5-[5-[4-methyl-6-[(4-pyrazol-1-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 70978319) has the molecular formula C28H24N6O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is 5-hydroxy-5-[5-[4-methyl-6-[(4-pyrazol-1-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-5-[5-[4-methyl-6-[(4-pyrazol-1-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
PubChem CID70978319
Molecular FormulaC28H24N6O3S
Molecular Weight524.61 g/mol
Exact Mass524.16
IUPAC Name5-hydroxy-5-[5-[4-methyl-6-[(4-pyrazol-1-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(-n3cccn3)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C28H24N6O3S/c1-17-12-22(32-25(13-17)33-24-15-20(7-10-29-24)34-11-3-9-31-34)23-16-30-27(38-23)28(37)8-2-4-18-14-19(26(35)36)5-6-21(18)28/h3,5-7,9-16,37H,2,4,8H2,1H3,(H,35,36)(H,29,32,33)
InChIKeyLXIZGPMVTRFUJA-UHFFFAOYSA-N
XLogP5.11
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[5-[4-methyl-6-[(4-pyrazol-1-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The IUPAC name of 5-hydroxy-5-[5-[4-methyl-6-[(4-pyrazol-1-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 70978319) is 5-hydroxy-5-[5-[4-methyl-6-[(4-pyrazol-1-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 5-hydroxy-5-[5-[4-methyl-6-[(4-pyrazol-1-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The canonical SMILES for 5-hydroxy-5-[5-[4-methyl-6-[(4-pyrazol-1-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is Cc1cc(Nc2cc(-n3cccn3)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1.
What is the InChIKey of 5-hydroxy-5-[5-[4-methyl-6-[(4-pyrazol-1-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The InChIKey is LXIZGPMVTRFUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3S/c1-17-12-22(32-25(13-17)33-24-15-20(7-10-29-24)34-11-3-9-31-34)23-16-30-27(38-23)28(37)8-2-4-18-14-19(26(35)36)5-6-21(18)28/h3,5-7,9-16,37H,2,4,8H2,1H3,(H,35,36)(H,29,32,33).
What are the key properties of 5-hydroxy-5-[5-[4-methyl-6-[(4-pyrazol-1-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
5-hydroxy-5-[5-[4-methyl-6-[(4-pyrazol-1-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid has a molecular weight of 524.61 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-[5-[4-methyl-6-[(4-pyrazol-1-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 70978319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).