(5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol

C22H19F6N3O2 — CID 87540338

IUPAC(5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCc1ncc2c(N[C@H]3c4ccc(F)c(O)c4C(C)(C)C[C@@]3(O)C(F)(F)F)cc(F)c(F)c2n1
InChIInChI=1S/C22H19F6N3O2/c1-9-29-7-11-14(6-13(24)16(25)17(11)30-9)31-19-10-4-5-12(23)18(32)15(10)20(2,3)8-21(19,33)22(26,27)28/h4-7,19,31-33H,8H2,1-3H3/t19-,21-/m0/s1
InChIKeyOSVFETIBVDTNPM-FPOVZHCZSA-N
MW471.40 g/mol
LogP5.19
Rot. Bonds2

About (5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol

(5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (PubChem CID 87540338) has the molecular formula C22H19F6N3O2 and a molecular weight of 471.40 g/mol. Its IUPAC name is (5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.

Molecular Properties

Compound Name(5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
PubChem CID87540338
Molecular FormulaC22H19F6N3O2
Molecular Weight471.40 g/mol
Exact Mass471.14
IUPAC Name(5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILESCc1ncc2c(N[C@H]3c4ccc(F)c(O)c4C(C)(C)C[C@@]3(O)C(F)(F)F)cc(F)c(F)c2n1
InChIInChI=1S/C22H19F6N3O2/c1-9-29-7-11-14(6-13(24)16(25)17(11)30-9)31-19-10-4-5-12(23)18(32)15(10)20(2,3)8-21(19,33)22(26,27)28/h4-7,19,31-33H,8H2,1-3H3/t19-,21-/m0/s1
InChIKeyOSVFETIBVDTNPM-FPOVZHCZSA-N
XLogP5.19
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol with MolForge

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Related Compounds

(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,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
1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol
CID 68680672
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
2-chloro-5-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)spiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-1,6-diol
CID 87538446
1-[(8-fluoro-2-methylquinazolin-5-yl)amino]-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68679287
(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

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The IUPAC name of (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) is (5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.
What is the SMILES notation for (5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The canonical SMILES for (5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is Cc1ncc2c(N[C@H]3c4ccc(F)c(O)c4C(C)(C)C[C@@]3(O)C(F)(F)F)cc(F)c(F)c2n1.
What is the InChIKey of (5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The InChIKey is OSVFETIBVDTNPM-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H19F6N3O2/c1-9-29-7-11-14(6-13(24)16(25)17(11)30-9)31-19-10-4-5-12(23)18(32)15(10)20(2,3)8-21(19,33)22(26,27)28/h4-7,19,31-33H,8H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of (5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
(5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol has a molecular weight of 471.40 g/mol, XLogP of 5.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-[(7,8-difluoro-2-methylquinazolin-5-yl)amino]-2-fluoro-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is sourced from PubChem (CID 87540338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).