6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbaldehyde

C24H22F3N5O3 — CID 171098106

IUPAC6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbaldehyde
SMILESCc1c(C=O)cnc(O[C@H]2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@@]3(C(F)F)C2)c1C
InChIInChI=1S/C24H22F3N5O3/c1-12-13(2)22(28-8-14(12)10-33)35-15-7-24(23(26)27)11-29-21-19(32(24)9-15)6-18(30-31-21)16-4-3-5-17(25)20(16)34/h3-6,8,10,15,23,34H,7,9,11H2,1-2H3,(H,29,31)/t15-,24-/m1/s1
InChIKeyICNPSFWIEZFJSW-OYLFLEFRSA-N
MW485.47 g/mol
LogP3.90
Rot. Bonds5

About 6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbaldehyde

6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbaldehyde (PubChem CID 171098106) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is 6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbaldehyde
PubChem CID171098106
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Name6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbaldehyde
SMILESCc1c(C=O)cnc(O[C@H]2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@@]3(C(F)F)C2)c1C
InChIInChI=1S/C24H22F3N5O3/c1-12-13(2)22(28-8-14(12)10-33)35-15-7-24(23(26)27)11-29-21-19(32(24)9-15)6-18(30-31-21)16-4-3-5-17(25)20(16)34/h3-6,8,10,15,23,34H,7,9,11H2,1-2H3,(H,29,31)/t15-,24-/m1/s1
InChIKeyICNPSFWIEZFJSW-OYLFLEFRSA-N
XLogP3.90
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbaldehyde?
The IUPAC name of 6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbaldehyde (CID 171098106) is 6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbaldehyde.
What is the SMILES notation for 6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbaldehyde?
The canonical SMILES for 6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbaldehyde is Cc1c(C=O)cnc(O[C@H]2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@@]3(C(F)F)C2)c1C.
What is the InChIKey of 6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbaldehyde?
The InChIKey is ICNPSFWIEZFJSW-OYLFLEFRSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-12-13(2)22(28-8-14(12)10-33)35-15-7-24(23(26)27)11-29-21-19(32(24)9-15)6-18(30-31-21)16-4-3-5-17(25)20(16)34/h3-6,8,10,15,23,34H,7,9,11H2,1-2H3,(H,29,31)/t15-,24-/m1/s1.
What are the key properties of 6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbaldehyde?
6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbaldehyde has a molecular weight of 485.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbaldehyde is sourced from PubChem (CID 171098106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).