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

C24H21F4N5O3 — CID 171098513

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

6-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoro-4-methylpyridine-3-carbaldehyde (PubChem CID 171098513) has the molecular formula C24H21F4N5O3 and a molecular weight of 503.46 g/mol. Its IUPAC name is 6-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoro-4-methylpyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 6-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoro-4-methylpyridine-3-carbaldehyde
• PubChem CID: 171098513
• Molecular Formula: C24H21F4N5O3
• Molecular Weight: 503.46 g/mol
• Exact Mass: 503.16
• IUPAC Name: 6-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoro-4-methylpyridine-3-carbaldehyde
• SMILES: COc1c(F)cccc1-c1cc2c(nn1)NC[C@]1(C(F)F)C[C@@H](Oc3ncc(C=O)c(C)c3F)CN21
• InChI: InChI=1S/C24H21F4N5O3/c1-12-13(10-34)8-29-22(19(12)26)36-14-7-24(23(27)28)11-30-21-18(33(24)9-14)6-17(31-32-21)15-4-3-5-16(25)20(15)35-2/h3-6,8,10,14,23H,7,9,11H2,1-2H3,(H,30,32)/t14-,24+/m1/s1
• InChIKey: WGPWFACEBFHHQD-SHACYNPGSA-N
• XLogP: 4.03
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.46
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoro-4-methylpyridine-3-carbaldehyde?

The IUPAC name of 6-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoro-4-methylpyridine-3-carbaldehyde (CID 171098513) is 6-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoro-4-methylpyridine-3-carbaldehyde.

What is the SMILES notation for 6-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoro-4-methylpyridine-3-carbaldehyde?

The canonical SMILES for 6-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoro-4-methylpyridine-3-carbaldehyde is COc1c(F)cccc1-c1cc2c(nn1)NC[C@]1(C(F)F)C[C@@H](Oc3ncc(C=O)c(C)c3F)CN21.

What is the InChIKey of 6-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoro-4-methylpyridine-3-carbaldehyde?

The InChIKey is WGPWFACEBFHHQD-SHACYNPGSA-N. The full InChI is InChI=1S/C24H21F4N5O3/c1-12-13(10-34)8-29-22(19(12)26)36-14-7-24(23(27)28)11-30-21-18(33(24)9-14)6-17(31-32-21)15-4-3-5-16(25)20(15)35-2/h3-6,8,10,14,23H,7,9,11H2,1-2H3,(H,30,32)/t14-,24+/m1/s1.

What are the key properties of 6-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoro-4-methylpyridine-3-carbaldehyde?

6-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoro-4-methylpyridine-3-carbaldehyde has a molecular weight of 503.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoro-4-methylpyridine-3-carbaldehyde is sourced from PubChem (CID 171098513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).