(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

C22H19F6N3O2 — CID 24780152

IUPAC(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
SMILESCC[C@@H]1C[C@@](O)(C(F)(F)F)[C@@H](Nc2cc(F)c(F)c3nc(C)ncc23)c2ccc(F)c(O)c21
InChIInChI=1S/C22H19F6N3O2/c1-3-10-7-21(33,22(26,27)28)20(11-4-5-13(23)19(32)16(10)11)31-15-6-14(24)17(25)18-12(15)8-29-9(2)30-18/h4-6,8,10,20,31-33H,3,7H2,1-2H3/t10-,20+,21+/m1/s1
InChIKeyMPPJLIRDMQREPD-MJXXYCQPSA-N
MW471.40 g/mol
LogP5.41
Rot. Bonds3

About (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

(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 (PubChem CID 24780152) has the molecular formula C22H19F6N3O2 and a molecular weight of 471.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24780152
Molecular FormulaC22H19F6N3O2
Molecular Weight471.40 g/mol
Exact Mass471.14
IUPAC Name(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
SMILESCC[C@@H]1C[C@@](O)(C(F)(F)F)[C@@H](Nc2cc(F)c(F)c3nc(C)ncc23)c2ccc(F)c(O)c21
InChIInChI=1S/C22H19F6N3O2/c1-3-10-7-21(33,22(26,27)28)20(11-4-5-13(23)19(32)16(10)11)31-15-6-14(24)17(25)18-12(15)8-29-9(2)30-18/h4-6,8,10,20,31-33H,3,7H2,1-2H3/t10-,20+,21+/m1/s1
InChIKeyMPPJLIRDMQREPD-MJXXYCQPSA-N
XLogP5.41
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(5R,6R)-2-chloro-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87538622
(1S,2R)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 87539105
1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 87539107
(1S,2S)-1-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-6-fluoro-5-methoxy-2-(trifluoromethyl)spiro[1,3-dihydronaphthalene-4,1'-cyclopropane]-2-ol
CID 87539012
(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
2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol
CID 87538446
(1R,2R)-1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalene-2,7-diol
CID 68679360

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1C[C@@](O)(C(F)(F)F)[C@@H](Nc2cc(F)c(F)c3nc(C)ncc23)c2ccc(F)c(O)c21.
What is the InChIKey of (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?
The InChIKey is MPPJLIRDMQREPD-MJXXYCQPSA-N. The full InChI is InChI=1S/C22H19F6N3O2/c1-3-10-7-21(33,22(26,27)28)20(11-4-5-13(23)19(32)16(10)11)31-15-6-14(24)17(25)18-12(15)8-29-9(2)30-18/h4-6,8,10,20,31-33H,3,7H2,1-2H3/t10-,20+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.40 g/mol, XLogP of 5.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24780152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).