N-(2-bromo-3-fluoro-4-pyridinyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C17H17BrF2N6O2 — CID 145435084

IUPACN-(2-bromo-3-fluoro-4-pyridinyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1CC(F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccnc(Br)c1F)CC3
InChIInChI=1S/C17H17BrF2N6O2/c1-24-6-9(19)7-26-14(16(24)27)10-8-25(5-3-11(10)23-26)17(28)22-12-2-4-21-15(18)13(12)20/h2,4,9H,3,5-8H2,1H3,(H,21,22,28)
InChIKeyIHTBZRCYUPWDNB-UHFFFAOYSA-N
MW455.26 g/mol
LogP2.19
Rot. Bonds1

About N-(2-bromo-3-fluoro-4-pyridinyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

N-(2-bromo-3-fluoro-4-pyridinyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 145435084) has the molecular formula C17H17BrF2N6O2 and a molecular weight of 455.26 g/mol. Its IUPAC name is N-(2-bromo-3-fluoro-4-pyridinyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-fluoro-4-pyridinyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID145435084
Molecular FormulaC17H17BrF2N6O2
Molecular Weight455.26 g/mol
Exact Mass454.06
IUPAC NameN-(2-bromo-3-fluoro-4-pyridinyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1CC(F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccnc(Br)c1F)CC3
InChIInChI=1S/C17H17BrF2N6O2/c1-24-6-9(19)7-26-14(16(24)27)10-8-25(5-3-11(10)23-26)17(28)22-12-2-4-21-15(18)13(12)20/h2,4,9H,3,5-8H2,1H3,(H,21,22,28)
InChIKeyIHTBZRCYUPWDNB-UHFFFAOYSA-N
XLogP2.19
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
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)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Related Compounds

(3-Bromopyrazolo[1,5-a]pyridin-2-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 57391358
N-(3-bromo-4-fluorophenyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434969
11-fluoro-N-(4-fluoro-3-methylphenyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435148
US9598423, Example 112
CID 118069214
methyl N-[[4-[(2-bromo-3-fluoro-4-pyridyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate
CID 155352977
(6S,8R)-N-(3-bromo-4-fluorophenyl)-8-fluoro-10-methyl-11-oxo-1,3,4,7,8,9,10,11-octahydro-2H-pyrido[4',3':3,4]pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 167713190
11-(acetamidomethyl)-N-(2-bromo-3-fluoro-4-pyridyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341287
N-(2-bromo-3-fluoro-4-pyridyl)-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
2-[1-(5-Bromopyridine-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
CID 53165292
(7S)-3-(2-bromopyridin-4-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 117823868
3-[1-[4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]-4,5-difluoro-1H-benzimidazol-2-one
CID 118215076
(11S)-11-(acetamidomethyl)-N-(3-bromo-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 141725191

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-fluoro-4-pyridinyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of N-(2-bromo-3-fluoro-4-pyridinyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 145435084) is N-(2-bromo-3-fluoro-4-pyridinyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for N-(2-bromo-3-fluoro-4-pyridinyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for N-(2-bromo-3-fluoro-4-pyridinyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CN1CC(F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccnc(Br)c1F)CC3.
What is the InChIKey of N-(2-bromo-3-fluoro-4-pyridinyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is IHTBZRCYUPWDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2N6O2/c1-24-6-9(19)7-26-14(16(24)27)10-8-25(5-3-11(10)23-26)17(28)22-12-2-4-21-15(18)13(12)20/h2,4,9H,3,5-8H2,1H3,(H,21,22,28).
What are the key properties of N-(2-bromo-3-fluoro-4-pyridinyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
N-(2-bromo-3-fluoro-4-pyridinyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 455.26 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-fluoro-4-pyridinyl)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 145435084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).