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;2,2,2-trifluoroacetic acid

C30H25F6N5O5S — CID 172682969

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;2,2,2-trifluoroacetic acid
SMILESCC(=O)NC1(c2ncc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CCCc2cc(C(=O)O)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24F3N5O3S.C2HF3O2/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;3-2(4,5)1(6)7/h5-7,9-14H,3-4,8H2,1-2H3,(H,36,37)(H,38,39)(H,32,34,35);(H,6,7)
InChIKeyAQQYXOVXSYWQGZ-UHFFFAOYSA-N
MW681.62 g/mol
LogP6.72
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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid (PubChem CID 172682969) has the molecular formula C30H25F6N5O5S and a molecular weight of 681.62 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid
PubChem CID172682969
Molecular FormulaC30H25F6N5O5S
Molecular Weight681.62 g/mol
Exact Mass681.15
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;2,2,2-trifluoroacetic acid
SMILESCC(=O)NC1(c2ncc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CCCc2cc(C(=O)O)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24F3N5O3S.C2HF3O2/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;3-2(4,5)1(6)7/h5-7,9-14H,3-4,8H2,1-2H3,(H,36,37)(H,38,39)(H,32,34,35);(H,6,7)
InChIKeyAQQYXOVXSYWQGZ-UHFFFAOYSA-N
XLogP6.72
TPSA154.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.62
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-amino-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 86766742
(5S)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylic acid
CID 86766732
methyl (5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
CID 86680803
5-hydroxy-2-methyl-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 89485749
(5R)-5-hydroxy-2-methyl-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 89485902
(5R)-3-chloro-5-hydroxy-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 75201553
(5R)-1-fluoro-5-hydroxy-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 75201502
(5S)-5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 89485871
5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-N-(2H-tetrazol-5-yl)-7,8-dihydro-6H-naphthalene-2-carboxamide
CID 71464868
[(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]phosphonic acid
CID 71002363
(5R)-5-hydroxy-5-[5-[6-[(4-methoxy-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70977776
5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70983734

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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid (CID 172682969) 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid is CC(=O)NC1(c2ncc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CCCc2cc(C(=O)O)ccc21.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is AQQYXOVXSYWQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3S.C2HF3O2/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;3-2(4,5)1(6)7/h5-7,9-14H,3-4,8H2,1-2H3,(H,36,37)(H,38,39)(H,32,34,35);(H,6,7).
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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid has a molecular weight of 681.62 g/mol, XLogP of 6.72, 6 rotatable bonds, 4 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172682969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).