N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(6-oxa-3-azoniatricyclo[2.2.1.01,3]heptane-3-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide

C33H28FN6O4+ — CID 123193388

IUPACN-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(6-oxa-3-azoniatricyclo[2.2.1.01,3]heptane-3-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
SMILESCOc1cc(C(=O)[N+]23CC24CC3CO4)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H27FN6O4/c1-43-28-14-23(31(42)40-19-33(40)15-26(40)18-44-33)8-12-27(28)36-32-37-29-13-9-24(17-39(29)38-32)21-4-6-22(7-5-21)30(41)35-16-20-2-10-25(34)11-3-20/h2-14,17,26H,15-16,18-19H2,1H3,(H-,35,36,38,41,42)/p+1
InChIKeyVGOCNQJELPTKOG-UHFFFAOYSA-O
MW591.62 g/mol
LogP4.69
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(6-oxa-3-azoniatricyclo[2.2.1.01,3]heptane-3-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide

N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(6-oxa-3-azoniatricyclo[2.2.1.01,3]heptane-3-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (PubChem CID 123193388) has the molecular formula C33H28FN6O4+ and a molecular weight of 591.62 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(6-oxa-3-azoniatricyclo[2.2.1.01,3]heptane-3-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(6-oxa-3-azoniatricyclo[2.2.1.01,3]heptane-3-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
PubChem CID123193388
Molecular FormulaC33H28FN6O4+
Molecular Weight591.62 g/mol
Exact Mass591.22
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(6-oxa-3-azoniatricyclo[2.2.1.01,3]heptane-3-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
SMILESCOc1cc(C(=O)[N+]23CC24CC3CO4)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H27FN6O4/c1-43-28-14-23(31(42)40-19-33(40)15-26(40)18-44-33)8-12-27(28)36-32-37-29-13-9-24(17-39(29)38-32)21-4-6-22(7-5-21)30(41)35-16-20-2-10-25(34)11-3-20/h2-14,17,26H,15-16,18-19H2,1H3,(H-,35,36,38,41,42)/p+1
InChIKeyVGOCNQJELPTKOG-UHFFFAOYSA-O
XLogP4.69
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.62
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(6-oxa-3-azoniatricyclo[2.2.1.01,3]heptane-3-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide with MolForge

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Related Compounds

US9555022, Example 02.09
CID 54768802
US9555022, Example 02.11
CID 54769271
US9555022, Example 02.17
CID 54769502
US9555022, Example 02.44
CID 54770807
US9555022, Example 02.01
CID 54771711
US9555022, Example 02.16
CID 68002699
US9663510, Example 01.07
CID 71577161
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 66574713
US9555022, Example 02.06
CID 54768801
US9555022, Example 04.35
CID 54768805
US9555022, Example 06.01
CID 54768808
US9555022, Example 04.01
CID 54769037

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(6-oxa-3-azoniatricyclo[2.2.1.01,3]heptane-3-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(6-oxa-3-azoniatricyclo[2.2.1.01,3]heptane-3-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (CID 123193388) is N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(6-oxa-3-azoniatricyclo[2.2.1.01,3]heptane-3-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(6-oxa-3-azoniatricyclo[2.2.1.01,3]heptane-3-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(6-oxa-3-azoniatricyclo[2.2.1.01,3]heptane-3-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is COc1cc(C(=O)[N+]23CC24CC3CO4)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(6-oxa-3-azoniatricyclo[2.2.1.01,3]heptane-3-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The InChIKey is VGOCNQJELPTKOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H27FN6O4/c1-43-28-14-23(31(42)40-19-33(40)15-26(40)18-44-33)8-12-27(28)36-32-37-29-13-9-24(17-39(29)38-32)21-4-6-22(7-5-21)30(41)35-16-20-2-10-25(34)11-3-20/h2-14,17,26H,15-16,18-19H2,1H3,(H-,35,36,38,41,42)/p+1.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(6-oxa-3-azoniatricyclo[2.2.1.01,3]heptane-3-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(6-oxa-3-azoniatricyclo[2.2.1.01,3]heptane-3-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide has a molecular weight of 591.62 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(6-oxa-3-azoniatricyclo[2.2.1.01,3]heptane-3-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is sourced from PubChem (CID 123193388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).