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LOQZINNECKTPMI-UHFFFAOYSA-N

C26H24F4N4O3 — CID 66721438

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cc3c(cc2F)CCC(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)C3)ccn1
InChIInChI=1S/C26H24F4N4O3/c1-32-25(36)22-12-20(4-5-33-22)37-23-10-17-8-16(3-2-15(17)9-21(23)27)24(35)34-19-7-14(13-31)6-18(11-19)26(28,29)30/h4-7,9-12,16H,2-3,8,13,31H2,1H3,(H,32,36)(H,34,35)
InChIKeyLOQZINNECKTPMI-UHFFFAOYSA-N
MW516.50 g/mol
LogP4.59
Rot. Bonds6

About LOQZINNECKTPMI-UHFFFAOYSA-N

LOQZINNECKTPMI-UHFFFAOYSA-N (PubChem CID 66721438) has the molecular formula C26H24F4N4O3 and a molecular weight of 516.50 g/mol. Its IUPAC name is 4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameLOQZINNECKTPMI-UHFFFAOYSA-N
PubChem CID66721438
Molecular FormulaC26H24F4N4O3
Molecular Weight516.50 g/mol
Exact Mass516.18
IUPAC Name4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cc3c(cc2F)CCC(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)C3)ccn1
InChIInChI=1S/C26H24F4N4O3/c1-32-25(36)22-12-20(4-5-33-22)37-23-10-17-8-16(3-2-15(17)9-21(23)27)24(35)34-19-7-14(13-31)6-18(11-19)26(28,29)30/h4-7,9-12,16H,2-3,8,13,31H2,1H3,(H,32,36)(H,34,35)
InChIKeyLOQZINNECKTPMI-UHFFFAOYSA-N
XLogP4.59
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of LOQZINNECKTPMI-UHFFFAOYSA-N?
The IUPAC name of LOQZINNECKTPMI-UHFFFAOYSA-N (CID 66721438) is 4-[[7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for LOQZINNECKTPMI-UHFFFAOYSA-N?
The canonical SMILES for LOQZINNECKTPMI-UHFFFAOYSA-N is CNC(=O)c1cc(Oc2cc3c(cc2F)CCC(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)C3)ccn1.
What is the InChIKey of LOQZINNECKTPMI-UHFFFAOYSA-N?
The InChIKey is LOQZINNECKTPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N4O3/c1-32-25(36)22-12-20(4-5-33-22)37-23-10-17-8-16(3-2-15(17)9-21(23)27)24(35)34-19-7-14(13-31)6-18(11-19)26(28,29)30/h4-7,9-12,16H,2-3,8,13,31H2,1H3,(H,32,36)(H,34,35).
What are the key properties of LOQZINNECKTPMI-UHFFFAOYSA-N?
LOQZINNECKTPMI-UHFFFAOYSA-N has a molecular weight of 516.50 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for LOQZINNECKTPMI-UHFFFAOYSA-N is sourced from PubChem (CID 66721438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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