5-acetamido-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

C28H24F3N5O3S — CID 70978191

IUPAC5-acetamido-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
SMILESCC(=O)NC1(c2ncc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C28H24F3N5O3S/c1-15-10-21(34-24(11-15)35-23-13-19(7-9-32-23)28(29,30)31)22-14-33-26(40-22)27(36-16(2)37)8-3-4-17-12-18(25(38)39)5-6-20(17)27/h5-7,9-14H,3-4,8H2,1-2H3,(H,36,37)(H,38,39)(H,32,34,35)
InChIKeyBZDPNAIFKATDSS-UHFFFAOYSA-N
MW567.59 g/mol
LogP6.09
Rot. Bonds6

About 5-acetamido-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

5-acetamido-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 70978191) has the molecular formula C28H24F3N5O3S and a molecular weight of 567.59 g/mol. Its IUPAC name is 5-acetamido-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 Name5-acetamido-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 CID70978191
Molecular FormulaC28H24F3N5O3S
Molecular Weight567.59 g/mol
Exact Mass567.16
IUPAC Name5-acetamido-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
SMILESCC(=O)NC1(c2ncc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C28H24F3N5O3S/c1-15-10-21(34-24(11-15)35-23-13-19(7-9-32-23)28(29,30)31)22-14-33-26(40-22)27(36-16(2)37)8-3-4-17-12-18(25(38)39)5-6-20(17)27/h5-7,9-14H,3-4,8H2,1-2H3,(H,36,37)(H,38,39)(H,32,34,35)
InChIKeyBZDPNAIFKATDSS-UHFFFAOYSA-N
XLogP6.09
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.59
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-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 5-acetamido-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 70978191) is 5-acetamido-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 5-acetamido-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 5-acetamido-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 CC(=O)NC1(c2ncc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CCCc2cc(C(=O)O)ccc21.
What is the InChIKey of 5-acetamido-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 BZDPNAIFKATDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3S/c1-15-10-21(34-24(11-15)35-23-13-19(7-9-32-23)28(29,30)31)22-14-33-26(40-22)27(36-16(2)37)8-3-4-17-12-18(25(38)39)5-6-20(17)27/h5-7,9-14H,3-4,8H2,1-2H3,(H,36,37)(H,38,39)(H,32,34,35).
What are the key properties of 5-acetamido-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?
5-acetamido-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 567.59 g/mol, XLogP of 6.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-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 70978191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).