N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C18H18BrF4N5O — CID 155352805

IUPACN-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-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(CF)CC3
InChIInChI=1S/C18H18BrF4N5O/c19-16-14(21)13(1-4-24-16)25-17(29)27-5-3-12-11(9-27)15-18(22,23)7-10(8-20)2-6-28(15)26-12/h1,4,10H,2-3,5-9H2,(H,24,25,29)
InChIKeyNKYQGJKWLOWMIO-UHFFFAOYSA-N
MW476.27 g/mol
LogP4.24
Rot. Bonds2

About N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-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-12-(fluoromethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155352805) has the molecular formula C18H18BrF4N5O and a molecular weight of 476.27 g/mol. Its IUPAC name is N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-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-12-(fluoromethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155352805
Molecular FormulaC18H18BrF4N5O
Molecular Weight476.27 g/mol
Exact Mass475.06
IUPAC NameN-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-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(CF)CC3
InChIInChI=1S/C18H18BrF4N5O/c19-16-14(21)13(1-4-24-16)25-17(29)27-5-3-12-11(9-27)15-18(22,23)7-10(8-20)2-6-28(15)26-12/h1,4,10H,2-3,5-9H2,(H,24,25,29)
InChIKeyNKYQGJKWLOWMIO-UHFFFAOYSA-N
XLogP4.24
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.27
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Related Compounds

(12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
CID 167672179
methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate
CID 167612310
methyl N-[[4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate
CID 155352865
N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 165381885
(5R,11R)-N-(2-bromo-3-fluoro-4-pyridinyl)-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341319
N-(2-bromo-3-fluoro-4-pyridinyl)-3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121443404
N-(2-bromo-3-fluoro-4-pyridinyl)-11-(2,2-difluoroethoxymethyl)-11,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 162461048
[(2-bromo-3-fluoro-4-pyridinyl)amino]-[(11R)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanol
CID 155361804
N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341501
[4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid
CID 155341485
CID 155731852
CID 155731852
(5R,12S)-N-[3-(difluoromethyl)-2-fluorophenyl]-14,14-difluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 163201693

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-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-12-(fluoromethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155352805) is N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-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-12-(fluoromethyl)-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-12-(fluoromethyl)-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(CF)CC3.
What is the InChIKey of N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is NKYQGJKWLOWMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF4N5O/c19-16-14(21)13(1-4-24-16)25-17(29)27-5-3-12-11(9-27)15-18(22,23)7-10(8-20)2-6-28(15)26-12/h1,4,10H,2-3,5-9H2,(H,24,25,29).
What are the key properties of N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-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-12-(fluoromethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 476.27 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155352805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).