(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

C27H23F3N4O3S — CID 86766732

About (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

(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 (PubChem CID 86766732) has the molecular formula C27H23F3N4O3S and a molecular weight of 540.57 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 86766732
• Molecular Formula: C27H23F3N4O3S
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.14
• IUPAC Name: (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
• SMILES: Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@]3(O)CCCCc4cc(C(=O)O)ccc43)s2)c1
• InChI: InChI=1S/C27H23F3N4O3S/c1-15-10-20(33-23(11-15)34-22-13-18(7-9-31-22)27(28,29)30)21-14-32-25(38-21)26(37)8-3-2-4-16-12-17(24(35)36)5-6-19(16)26/h5-7,9-14,37H,2-4,8H2,1H3,(H,35,36)(H,31,33,34)/t26-/m0/s1
• InChIKey: UJYDSMLTKGNBMB-SANMLTNESA-N
• XLogP: 6.33
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@]3(O)CCCCc4cc(C(=O)O)ccc43)s2)c1.

What is the InChIKey of (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?

The InChIKey is UJYDSMLTKGNBMB-SANMLTNESA-N. The full InChI is InChI=1S/C27H23F3N4O3S/c1-15-10-20(33-23(11-15)34-22-13-18(7-9-31-22)27(28,29)30)21-14-32-25(38-21)26(37)8-3-2-4-16-12-17(24(35)36)5-6-19(16)26/h5-7,9-14,37H,2-4,8H2,1H3,(H,35,36)(H,31,33,34)/t26-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 540.57 g/mol, XLogP of 6.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 86766732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).