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

C29H26N6O3S — CID 70978440

IUPAC5-hydroxy-5-[5-[4-methyl-6-[[4-(4-methylpyrazol-1-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(-n3cc(C)cn3)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C29H26N6O3S/c1-17-10-23(33-26(11-17)34-25-13-21(7-9-30-25)35-16-18(2)14-32-35)24-15-31-28(39-24)29(38)8-3-4-19-12-20(27(36)37)5-6-22(19)29/h5-7,9-16,38H,3-4,8H2,1-2H3,(H,36,37)(H,30,33,34)
InChIKeyKTNJISCIFYFARB-UHFFFAOYSA-N
MW538.63 g/mol
LogP5.42
Rot. Bonds6

About 5-hydroxy-5-[5-[4-methyl-6-[[4-(4-methylpyrazol-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-(4-methylpyrazol-1-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 70978440) has the molecular formula C29H26N6O3S and a molecular weight of 538.63 g/mol. Its IUPAC name is 5-hydroxy-5-[5-[4-methyl-6-[[4-(4-methylpyrazol-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-(4-methylpyrazol-1-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
PubChem CID70978440
Molecular FormulaC29H26N6O3S
Molecular Weight538.63 g/mol
Exact Mass538.18
IUPAC Name5-hydroxy-5-[5-[4-methyl-6-[[4-(4-methylpyrazol-1-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(-n3cc(C)cn3)ccn2)nc(-c2cnc(C3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C29H26N6O3S/c1-17-10-23(33-26(11-17)34-25-13-21(7-9-30-25)35-16-18(2)14-32-35)24-15-31-28(39-24)29(38)8-3-4-19-12-20(27(36)37)5-6-22(19)29/h5-7,9-16,38H,3-4,8H2,1-2H3,(H,36,37)(H,30,33,34)
InChIKeyKTNJISCIFYFARB-UHFFFAOYSA-N
XLogP5.42
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-hydroxy-5-[5-[4-methyl-6-[[4-(4-methylpyrazol-1-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 5-hydroxy-5-[5-[4-methyl-6-[[4-(4-methylpyrazol-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-(4-methylpyrazol-1-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 70978440) is 5-hydroxy-5-[5-[4-methyl-6-[[4-(4-methylpyrazol-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-(4-methylpyrazol-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-(4-methylpyrazol-1-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid is Cc1cc(Nc2cc(-n3cc(C)cn3)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-(4-methylpyrazol-1-yl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The InChIKey is KTNJISCIFYFARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3S/c1-17-10-23(33-26(11-17)34-25-13-21(7-9-30-25)35-16-18(2)14-32-35)24-15-31-28(39-24)29(38)8-3-4-19-12-20(27(36)37)5-6-22(19)29/h5-7,9-16,38H,3-4,8H2,1-2H3,(H,36,37)(H,30,33,34).
What are the key properties of 5-hydroxy-5-[5-[4-methyl-6-[[4-(4-methylpyrazol-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-(4-methylpyrazol-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 538.63 g/mol, XLogP of 5.42, 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-(4-methylpyrazol-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 70978440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).