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

C27H22F4N4O2S — CID 70977584

IUPACmethyl 5-fluoro-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)c1ccc2c(c1)CCCC2(F)c1ncc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1
InChIInChI=1S/C27H22F4N4O2S/c1-15-10-20(34-23(11-15)35-22-13-18(7-9-32-22)27(29,30)31)21-14-33-25(38-21)26(28)8-3-4-16-12-17(24(36)37-2)5-6-19(16)26/h5-7,9-14H,3-4,8H2,1-2H3,(H,32,34,35)
InChIKeyCKFYZUFTPDMSEN-UHFFFAOYSA-N
MW542.56 g/mol
LogP7.01
Rot. Bonds5

About methyl 5-fluoro-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 5-fluoro-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 70977584) has the molecular formula C27H22F4N4O2S and a molecular weight of 542.56 g/mol. Its IUPAC name is methyl 5-fluoro-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 5-fluoro-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 CID70977584
Molecular FormulaC27H22F4N4O2S
Molecular Weight542.56 g/mol
Exact Mass542.14
IUPAC Namemethyl 5-fluoro-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)c1ccc2c(c1)CCCC2(F)c1ncc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1
InChIInChI=1S/C27H22F4N4O2S/c1-15-10-20(34-23(11-15)35-22-13-18(7-9-32-22)27(29,30)31)21-14-33-25(38-21)26(28)8-3-4-16-12-17(24(36)37-2)5-6-19(16)26/h5-7,9-14H,3-4,8H2,1-2H3,(H,32,34,35)
InChIKeyCKFYZUFTPDMSEN-UHFFFAOYSA-N
XLogP7.01
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-fluoro-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 5-fluoro-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 5-fluoro-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 70977584) is methyl 5-fluoro-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 5-fluoro-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 5-fluoro-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)c1ccc2c(c1)CCCC2(F)c1ncc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1.
What is the InChIKey of methyl 5-fluoro-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 CKFYZUFTPDMSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N4O2S/c1-15-10-20(34-23(11-15)35-22-13-18(7-9-32-22)27(29,30)31)21-14-33-25(38-21)26(28)8-3-4-16-12-17(24(36)37-2)5-6-19(16)26/h5-7,9-14H,3-4,8H2,1-2H3,(H,32,34,35).
What are the key properties of methyl 5-fluoro-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 5-fluoro-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 542.56 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-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 70977584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).