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

C17H17BrF3N5O2 — CID 155341482

IUPAC(11R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-hydroxy-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)CC[C@@H](O)C3
InChIInChI=1S/C17H17BrF3N5O2/c18-15-13(19)12(2-5-22-15)23-16(28)25-6-3-11-10(8-25)14-17(20,21)4-1-9(27)7-26(14)24-11/h2,5,9,27H,1,3-4,6-8H2,(H,22,23,28)/t9-/m1/s1
InChIKeyNXFFRPOORYMZSI-SECBINFHSA-N
MW460.25 g/mol
LogP3.02
Rot. Bonds1

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

(11R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341482) has the molecular formula C17H17BrF3N5O2 and a molecular weight of 460.25 g/mol. Its IUPAC name is (11R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(11R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155341482
Molecular FormulaC17H17BrF3N5O2
Molecular Weight460.25 g/mol
Exact Mass459.05
IUPAC Name(11R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-hydroxy-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)CC[C@@H](O)C3
InChIInChI=1S/C17H17BrF3N5O2/c18-15-13(19)12(2-5-22-15)23-16(28)25-6-3-11-10(8-25)14-17(20,21)4-1-9(27)7-26(14)24-11/h2,5,9,27H,1,3-4,6-8H2,(H,22,23,28)/t9-/m1/s1
InChIKeyNXFFRPOORYMZSI-SECBINFHSA-N
XLogP3.02
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.25
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (11R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341482) is (11R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (11R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (11R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-hydroxy-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)CC[C@@H](O)C3.
What is the InChIKey of (11R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is NXFFRPOORYMZSI-SECBINFHSA-N. The full InChI is InChI=1S/C17H17BrF3N5O2/c18-15-13(19)12(2-5-22-15)23-16(28)25-6-3-11-10(8-25)14-17(20,21)4-1-9(27)7-26(14)24-11/h2,5,9,27H,1,3-4,6-8H2,(H,22,23,28)/t9-/m1/s1.
What are the key properties of (11R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(11R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 460.25 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).