11-(acetamidomethyl)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C20H22BrF3N6O2 — CID 155341287

IUPAC11-(acetamidomethyl)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCC(=O)NCC1CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)Nc1ccnc(Br)c1F)C3
InChIInChI=1S/C20H22BrF3N6O2/c1-11(31)26-8-12-2-5-20(23,24)17-13-10-29(7-4-14(13)28-30(17)9-12)19(32)27-15-3-6-25-18(21)16(15)22/h3,6,12H,2,4-5,7-10H2,1H3,(H,26,31)(H,25,27,32)
InChIKeyBHLQKIIKPUDDDA-UHFFFAOYSA-N
MW515.33 g/mol
LogP3.41
Rot. Bonds3

About 11-(acetamidomethyl)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

11-(acetamidomethyl)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341287) has the molecular formula C20H22BrF3N6O2 and a molecular weight of 515.33 g/mol. Its IUPAC name is 11-(acetamidomethyl)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name11-(acetamidomethyl)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155341287
Molecular FormulaC20H22BrF3N6O2
Molecular Weight515.33 g/mol
Exact Mass514.09
IUPAC Name11-(acetamidomethyl)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCC(=O)NCC1CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)Nc1ccnc(Br)c1F)C3
InChIInChI=1S/C20H22BrF3N6O2/c1-11(31)26-8-12-2-5-20(23,24)17-13-10-29(7-4-14(13)28-30(17)9-12)19(32)27-15-3-6-25-18(21)16(15)22/h3,6,12H,2,4-5,7-10H2,1H3,(H,26,31)(H,25,27,32)
InChIKeyBHLQKIIKPUDDDA-UHFFFAOYSA-N
XLogP3.41
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.33
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(acetamidomethyl)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of 11-(acetamidomethyl)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341287) is 11-(acetamidomethyl)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for 11-(acetamidomethyl)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for 11-(acetamidomethyl)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CC(=O)NCC1CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)Nc1ccnc(Br)c1F)C3.
What is the InChIKey of 11-(acetamidomethyl)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is BHLQKIIKPUDDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF3N6O2/c1-11(31)26-8-12-2-5-20(23,24)17-13-10-29(7-4-14(13)28-30(17)9-12)19(32)27-15-3-6-25-18(21)16(15)22/h3,6,12H,2,4-5,7-10H2,1H3,(H,26,31)(H,25,27,32).
What are the key properties of 11-(acetamidomethyl)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
11-(acetamidomethyl)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 515.33 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(acetamidomethyl)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).