(5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol

C22H20F5N3O2 — CID 143538074

IUPAC(5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
SMILESCCC1C[C@@](O)(C(F)(F)F)[C@H](Nc2cc(F)cc3nc(C)ncc23)c2ccc(F)c(O)c21
InChIInChI=1S/C22H20F5N3O2/c1-3-11-8-21(32,22(25,26)27)20(13-4-5-15(24)19(31)18(11)13)30-17-7-12(23)6-16-14(17)9-28-10(2)29-16/h4-7,9,11,20,30-32H,3,8H2,1-2H3/t11?,20-,21+/m1/s1
InChIKeyHXWXJCYFLVBYHO-MJIHYJAMSA-N
MW453.41 g/mol
LogP5.27
Rot. Bonds3

About (5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol

(5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol (PubChem CID 143538074) has the molecular formula C22H20F5N3O2 and a molecular weight of 453.41 g/mol. Its IUPAC name is (5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol.

Molecular Properties

Compound Name(5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
PubChem CID143538074
Molecular FormulaC22H20F5N3O2
Molecular Weight453.41 g/mol
Exact Mass453.15
IUPAC Name(5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
SMILESCCC1C[C@@](O)(C(F)(F)F)[C@H](Nc2cc(F)cc3nc(C)ncc23)c2ccc(F)c(O)c21
InChIInChI=1S/C22H20F5N3O2/c1-3-11-8-21(32,22(25,26)27)20(13-4-5-15(24)19(31)18(11)13)30-17-7-12(23)6-16-14(17)9-28-10(2)29-16/h4-7,9,11,20,30-32H,3,8H2,1-2H3/t11?,20-,21+/m1/s1
InChIKeyHXWXJCYFLVBYHO-MJIHYJAMSA-N
XLogP5.27
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol with MolForge

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Related Compounds

(5S,6S,8R)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-8-ethyl-2-fluoro-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 24780152
(5S,6R,8R)-3-chloro-8-ethyl-2-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 58973244
3-chloro-8-ethyl-2-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 66968823
(5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 24781883
5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87538566
(6R)-2-fluoro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-8-methyl-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 143538069
(1S,2S)-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68680215
2-chloro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87538101
(1S,2R,4R)-7-chloro-6-fluoro-1-[(7-fluoro-2-methylquinazolin-5-yl)amino]-5-methoxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 24779868
(5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 58973211
(5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87540338
5-[[(1S,2S,4R)-4-ethyl-2,5-dihydroxy-6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one
CID 66969485

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?
The IUPAC name of (5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol (CID 143538074) is (5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol.
What is the SMILES notation for (5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?
The canonical SMILES for (5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol is CCC1C[C@@](O)(C(F)(F)F)[C@H](Nc2cc(F)cc3nc(C)ncc23)c2ccc(F)c(O)c21.
What is the InChIKey of (5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?
The InChIKey is HXWXJCYFLVBYHO-MJIHYJAMSA-N. The full InChI is InChI=1S/C22H20F5N3O2/c1-3-11-8-21(32,22(25,26)27)20(13-4-5-15(24)19(31)18(11)13)30-17-7-12(23)6-16-14(17)9-28-10(2)29-16/h4-7,9,11,20,30-32H,3,8H2,1-2H3/t11?,20-,21+/m1/s1.
What are the key properties of (5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?
(5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol has a molecular weight of 453.41 g/mol, XLogP of 5.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-8-ethyl-2-fluoro-5-[(7-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol is sourced from PubChem (CID 143538074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).