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(7-amino-4,4-difluoro-6,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-12-yl)-piperidin-1-ylmethanone;2-(difluoromethoxy)-6-methylpyridine

C23H26F4N6O2 — CID 177207321

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

IUPAC(7-amino-4,4-difluoro-6,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-12-yl)-piperidin-1-ylmethanone;2-(difluoromethoxy)-6-methylpyridine
SMILESCc1cccc(OC(F)F)n1.NC1=Nc2cnc(C(=O)N3CCCCC3)cc2C2CC(F)(F)CN12
InChIInChI=1S/C16H19F2N5O.C7H7F2NO/c17-16(18)7-13-10-6-11(14(24)22-4-2-1-3-5-22)20-8-12(10)21-15(19)23(13)9-16;1-5-3-2-4-6(10-5)11-7(8)9/h6,8,13H,1-5,7,9H2,(H2,19,21);2-4,7H,1H3
InChIKeyPSVWYSIEIUGHSS-UHFFFAOYSA-N
MW494.49 g/mol
LogP4.04
Rot. Bonds3

About (7-amino-4,4-difluoro-6,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-12-yl)-piperidin-1-ylmethanone;2-(difluoromethoxy)-6-methylpyridine

(7-amino-4,4-difluoro-6,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-12-yl)-piperidin-1-ylmethanone;2-(difluoromethoxy)-6-methylpyridine (PubChem CID 177207321) has the molecular formula C23H26F4N6O2 and a molecular weight of 494.49 g/mol. Its IUPAC name is (7-amino-4,4-difluoro-6,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-12-yl)-piperidin-1-ylmethanone;2-(difluoromethoxy)-6-methylpyridine.

Molecular Properties

Compound Name(7-amino-4,4-difluoro-6,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-12-yl)-piperidin-1-ylmethanone;2-(difluoromethoxy)-6-methylpyridine
PubChem CID177207321
Molecular FormulaC23H26F4N6O2
Molecular Weight494.49 g/mol
Exact Mass494.21
IUPAC Name(7-amino-4,4-difluoro-6,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-12-yl)-piperidin-1-ylmethanone;2-(difluoromethoxy)-6-methylpyridine
SMILESCc1cccc(OC(F)F)n1.NC1=Nc2cnc(C(=O)N3CCCCC3)cc2C2CC(F)(F)CN12
InChIInChI=1S/C16H19F2N5O.C7H7F2NO/c17-16(18)7-13-10-6-11(14(24)22-4-2-1-3-5-22)20-8-12(10)21-15(19)23(13)9-16;1-5-3-2-4-6(10-5)11-7(8)9/h6,8,13H,1-5,7,9H2,(H2,19,21);2-4,7H,1H3
InChIKeyPSVWYSIEIUGHSS-UHFFFAOYSA-N
XLogP4.04
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7-amino-4,4-difluoro-6,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-12-yl)-piperidin-1-ylmethanone;2-(difluoromethoxy)-6-methylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7-amino-4,4-difluoro-6,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-12-yl)-piperidin-1-ylmethanone;2-(difluoromethoxy)-6-methylpyridine?
The IUPAC name of (7-amino-4,4-difluoro-6,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-12-yl)-piperidin-1-ylmethanone;2-(difluoromethoxy)-6-methylpyridine (CID 177207321) is (7-amino-4,4-difluoro-6,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-12-yl)-piperidin-1-ylmethanone;2-(difluoromethoxy)-6-methylpyridine.
What is the SMILES notation for (7-amino-4,4-difluoro-6,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-12-yl)-piperidin-1-ylmethanone;2-(difluoromethoxy)-6-methylpyridine?
The canonical SMILES for (7-amino-4,4-difluoro-6,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-12-yl)-piperidin-1-ylmethanone;2-(difluoromethoxy)-6-methylpyridine is Cc1cccc(OC(F)F)n1.NC1=Nc2cnc(C(=O)N3CCCCC3)cc2C2CC(F)(F)CN12.
What is the InChIKey of (7-amino-4,4-difluoro-6,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-12-yl)-piperidin-1-ylmethanone;2-(difluoromethoxy)-6-methylpyridine?
The InChIKey is PSVWYSIEIUGHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O.C7H7F2NO/c17-16(18)7-13-10-6-11(14(24)22-4-2-1-3-5-22)20-8-12(10)21-15(19)23(13)9-16;1-5-3-2-4-6(10-5)11-7(8)9/h6,8,13H,1-5,7,9H2,(H2,19,21);2-4,7H,1H3.
What are the key properties of (7-amino-4,4-difluoro-6,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-12-yl)-piperidin-1-ylmethanone;2-(difluoromethoxy)-6-methylpyridine?
(7-amino-4,4-difluoro-6,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-12-yl)-piperidin-1-ylmethanone;2-(difluoromethoxy)-6-methylpyridine has a molecular weight of 494.49 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-4,4-difluoro-6,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-12-yl)-piperidin-1-ylmethanone;2-(difluoromethoxy)-6-methylpyridine is sourced from PubChem (CID 177207321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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