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

C27H24FN7O2S — CID 70977748

IUPACmethyl 5-azido-5-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC2(N=[N+]=[N-])c1ncc(-c2cc(C)cc(Nc3cc(CF)ccn3)n2)s1
InChIInChI=1S/C27H24FN7O2S/c1-16-10-21(32-24(11-16)33-23-12-17(14-28)7-9-30-23)22-15-31-26(38-22)27(34-35-29)8-3-4-18-13-19(25(36)37-2)5-6-20(18)27/h5-7,9-13,15H,3-4,8,14H2,1-2H3,(H,30,32,33)
InChIKeyOVCYQCXEUCFGTC-UHFFFAOYSA-N
MW529.60 g/mol
LogP6.80
Rot. Bonds7

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

methyl 5-azido-5-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate (PubChem CID 70977748) has the molecular formula C27H24FN7O2S and a molecular weight of 529.60 g/mol. Its IUPAC name is methyl 5-azido-5-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-azido-5-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
PubChem CID70977748
Molecular FormulaC27H24FN7O2S
Molecular Weight529.60 g/mol
Exact Mass529.17
IUPAC Namemethyl 5-azido-5-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCCC2(N=[N+]=[N-])c1ncc(-c2cc(C)cc(Nc3cc(CF)ccn3)n2)s1
InChIInChI=1S/C27H24FN7O2S/c1-16-10-21(32-24(11-16)33-23-12-17(14-28)7-9-30-23)22-15-31-26(38-22)27(34-35-29)8-3-4-18-13-19(25(36)37-2)5-6-20(18)27/h5-7,9-13,15H,3-4,8,14H2,1-2H3,(H,30,32,33)
InChIKeyOVCYQCXEUCFGTC-UHFFFAOYSA-N
XLogP6.80
TPSA125.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 5-azido-5-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-4-methyl-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-azido-5-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate?
The IUPAC name of methyl 5-azido-5-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate (CID 70977748) is methyl 5-azido-5-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 5-azido-5-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 5-azido-5-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)CCCC2(N=[N+]=[N-])c1ncc(-c2cc(C)cc(Nc3cc(CF)ccn3)n2)s1.
What is the InChIKey of methyl 5-azido-5-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate?
The InChIKey is OVCYQCXEUCFGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2S/c1-16-10-21(32-24(11-16)33-23-12-17(14-28)7-9-30-23)22-15-31-26(38-22)27(34-35-29)8-3-4-18-13-19(25(36)37-2)5-6-20(18)27/h5-7,9-13,15H,3-4,8,14H2,1-2H3,(H,30,32,33).
What are the key properties of methyl 5-azido-5-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate?
methyl 5-azido-5-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate has a molecular weight of 529.60 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-azido-5-[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylate is sourced from PubChem (CID 70977748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).