methyl 3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate

C27H22F4N4O3S — CID 70978564

IUPACmethyl 3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2c(cc1F)C(O)(c1ncc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)s1)CCC2
InChIInChI=1S/C27H22F4N4O3S/c1-14-8-20(34-23(9-14)35-22-11-16(5-7-32-22)27(29,30)31)21-13-33-25(39-21)26(37)6-3-4-15-10-17(24(36)38-2)19(28)12-18(15)26/h5,7-13,37H,3-4,6H2,1-2H3,(H,32,34,35)
InChIKeyAEFHKXYKHLDCAU-UHFFFAOYSA-N
MW558.56 g/mol
LogP6.17
Rot. Bonds5

About methyl 3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate

methyl 3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate (PubChem CID 70978564) has the molecular formula C27H22F4N4O3S and a molecular weight of 558.56 g/mol. Its IUPAC name is methyl 3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
PubChem CID70978564
Molecular FormulaC27H22F4N4O3S
Molecular Weight558.56 g/mol
Exact Mass558.13
IUPAC Namemethyl 3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2c(cc1F)C(O)(c1ncc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)s1)CCC2
InChIInChI=1S/C27H22F4N4O3S/c1-14-8-20(34-23(9-14)35-22-11-16(5-7-32-22)27(29,30)31)21-13-33-25(39-21)26(37)6-3-4-15-10-17(24(36)38-2)19(28)12-18(15)26/h5,7-13,37H,3-4,6H2,1-2H3,(H,32,34,35)
InChIKeyAEFHKXYKHLDCAU-UHFFFAOYSA-N
XLogP6.17
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate?
The IUPAC name of methyl 3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate (CID 70978564) is methyl 3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate is COC(=O)c1cc2c(cc1F)C(O)(c1ncc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)s1)CCC2.
What is the InChIKey of methyl 3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate?
The InChIKey is AEFHKXYKHLDCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N4O3S/c1-14-8-20(34-23(9-14)35-22-11-16(5-7-32-22)27(29,30)31)21-13-33-25(39-21)26(37)6-3-4-15-10-17(24(36)38-2)19(28)12-18(15)26/h5,7-13,37H,3-4,6H2,1-2H3,(H,32,34,35).
What are the key properties of methyl 3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate?
methyl 3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate has a molecular weight of 558.56 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate is sourced from PubChem (CID 70978564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).