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

C20H19BrF6N6O2 — CID 155341593

IUPACN-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESO=C(Nc1ccnc(Br)c1F)N1CCc2nn3c(c2C1)C(F)(F)CCC(CNC(=O)C(F)(F)F)C3
InChIInChI=1S/C20H19BrF6N6O2/c21-16-14(22)13(2-5-28-16)30-18(35)32-6-3-12-11(9-32)15-19(23,24)4-1-10(8-33(15)31-12)7-29-17(34)20(25,26)27/h2,5,10H,1,3-4,6-9H2,(H,29,34)(H,28,30,35)
InChIKeyZKGUHSMMYSRJFV-UHFFFAOYSA-N
MW569.30 g/mol
LogP3.95
Rot. Bonds3

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

N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341593) has the molecular formula C20H19BrF6N6O2 and a molecular weight of 569.30 g/mol. Its IUPAC name is N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155341593
Molecular FormulaC20H19BrF6N6O2
Molecular Weight569.30 g/mol
Exact Mass568.07
IUPAC NameN-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESO=C(Nc1ccnc(Br)c1F)N1CCc2nn3c(c2C1)C(F)(F)CCC(CNC(=O)C(F)(F)F)C3
InChIInChI=1S/C20H19BrF6N6O2/c21-16-14(22)13(2-5-28-16)30-18(35)32-6-3-12-11(9-32)15-19(23,24)4-1-10(8-33(15)31-12)7-29-17(34)20(25,26)27/h2,5,10H,1,3-4,6-9H2,(H,29,34)(H,28,30,35)
InChIKeyZKGUHSMMYSRJFV-UHFFFAOYSA-N
XLogP3.95
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.30
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341593) is N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is O=C(Nc1ccnc(Br)c1F)N1CCc2nn3c(c2C1)C(F)(F)CCC(CNC(=O)C(F)(F)F)C3.
What is the InChIKey of N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is ZKGUHSMMYSRJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF6N6O2/c21-16-14(22)13(2-5-28-16)30-18(35)32-6-3-12-11(9-32)15-19(23,24)4-1-10(8-33(15)31-12)7-29-17(34)20(25,26)27/h2,5,10H,1,3-4,6-9H2,(H,29,34)(H,28,30,35).
What are the key properties of N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 569.30 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).