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

C27H22F3N5O4S — CID 70977506

IUPAC(5R)-5-[5-[4-acetamido-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCC(=O)Nc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C27H22F3N5O4S/c1-14(36)33-18-11-20(34-23(12-18)35-22-10-17(6-8-31-22)27(28,29)30)21-13-32-25(40-21)26(39)7-2-3-15-9-16(24(37)38)4-5-19(15)26/h4-6,8-13,39H,2-3,7H2,1H3,(H,37,38)(H2,31,33,34,35,36)/t26-/m1/s1
InChIKeyOEUADIBRAMZTMO-AREMUKBSSA-N
MW569.57 g/mol
LogP5.59
Rot. Bonds6

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

(5R)-5-[5-[4-acetamido-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid (PubChem CID 70977506) has the molecular formula C27H22F3N5O4S and a molecular weight of 569.57 g/mol. Its IUPAC name is (5R)-5-[5-[4-acetamido-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-[5-[4-acetamido-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
PubChem CID70977506
Molecular FormulaC27H22F3N5O4S
Molecular Weight569.57 g/mol
Exact Mass569.13
IUPAC Name(5R)-5-[5-[4-acetamido-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
SMILESCC(=O)Nc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(C(=O)O)ccc43)s2)c1
InChIInChI=1S/C27H22F3N5O4S/c1-14(36)33-18-11-20(34-23(12-18)35-22-10-17(6-8-31-22)27(28,29)30)21-13-32-25(40-21)26(39)7-2-3-15-9-16(24(37)38)4-5-19(15)26/h4-6,8-13,39H,2-3,7H2,1H3,(H,37,38)(H2,31,33,34,35,36)/t26-/m1/s1
InChIKeyOEUADIBRAMZTMO-AREMUKBSSA-N
XLogP5.59
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.57
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (5R)-5-[5-[4-acetamido-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[4-acetamido-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The IUPAC name of (5R)-5-[5-[4-acetamido-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid (CID 70977506) is (5R)-5-[5-[4-acetamido-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (5R)-5-[5-[4-acetamido-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The canonical SMILES for (5R)-5-[5-[4-acetamido-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid is CC(=O)Nc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(C(=O)O)ccc43)s2)c1.
What is the InChIKey of (5R)-5-[5-[4-acetamido-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
The InChIKey is OEUADIBRAMZTMO-AREMUKBSSA-N. The full InChI is InChI=1S/C27H22F3N5O4S/c1-14(36)33-18-11-20(34-23(12-18)35-22-10-17(6-8-31-22)27(28,29)30)21-13-32-25(40-21)26(39)7-2-3-15-9-16(24(37)38)4-5-19(15)26/h4-6,8-13,39H,2-3,7H2,1H3,(H,37,38)(H2,31,33,34,35,36)/t26-/m1/s1.
What are the key properties of (5R)-5-[5-[4-acetamido-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid?
(5R)-5-[5-[4-acetamido-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid has a molecular weight of 569.57 g/mol, XLogP of 5.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-[4-acetamido-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 70977506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).