N-[3-[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]-4-fluorophenyl]-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide

C28H22BrF2N9O — CID 167770811

IUPACN-[3-[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]-4-fluorophenyl]-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide
SMILESCc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1ccc(F)c(-c2cn(Cc3ccc(F)nc3Br)nn2)c1
InChIInChI=1S/C28H22BrF2N9O/c1-15-19(16(2)40-28(33-15)20-4-3-11-32-27(20)37-40)7-10-25(41)34-18-6-8-22(30)21(12-18)23-14-39(38-36-23)13-17-5-9-24(31)35-26(17)29/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3,(H,34,41)
InChIKeyJDGBSNKUSXYQFT-UHFFFAOYSA-N
MW618.45 g/mol
LogP5.21
Rot. Bonds7

About N-[3-[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]-4-fluorophenyl]-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide

N-[3-[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]-4-fluorophenyl]-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide (PubChem CID 167770811) has the molecular formula C28H22BrF2N9O and a molecular weight of 618.45 g/mol. Its IUPAC name is N-[3-[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]-4-fluorophenyl]-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide.

Molecular Properties

Compound NameN-[3-[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]-4-fluorophenyl]-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide
PubChem CID167770811
Molecular FormulaC28H22BrF2N9O
Molecular Weight618.45 g/mol
Exact Mass617.11
IUPAC NameN-[3-[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]-4-fluorophenyl]-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide
SMILESCc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1ccc(F)c(-c2cn(Cc3ccc(F)nc3Br)nn2)c1
InChIInChI=1S/C28H22BrF2N9O/c1-15-19(16(2)40-28(33-15)20-4-3-11-32-27(20)37-40)7-10-25(41)34-18-6-8-22(30)21(12-18)23-14-39(38-36-23)13-17-5-9-24(31)35-26(17)29/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3,(H,34,41)
InChIKeyJDGBSNKUSXYQFT-UHFFFAOYSA-N
XLogP5.21
TPSA115.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.45
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[3-[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]-4-fluorophenyl]-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide?
The IUPAC name of N-[3-[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]-4-fluorophenyl]-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide (CID 167770811) is N-[3-[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]-4-fluorophenyl]-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide.
What is the SMILES notation for N-[3-[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]-4-fluorophenyl]-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide?
The canonical SMILES for N-[3-[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]-4-fluorophenyl]-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide is Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1ccc(F)c(-c2cn(Cc3ccc(F)nc3Br)nn2)c1.
What is the InChIKey of N-[3-[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]-4-fluorophenyl]-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide?
The InChIKey is JDGBSNKUSXYQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrF2N9O/c1-15-19(16(2)40-28(33-15)20-4-3-11-32-27(20)37-40)7-10-25(41)34-18-6-8-22(30)21(12-18)23-14-39(38-36-23)13-17-5-9-24(31)35-26(17)29/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3,(H,34,41).
What are the key properties of N-[3-[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]-4-fluorophenyl]-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide?
N-[3-[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]-4-fluorophenyl]-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide has a molecular weight of 618.45 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]-4-fluorophenyl]-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide is sourced from PubChem (CID 167770811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).