13-bromo-5-(difluoromethyl)-8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaene

C24H16BrF4N5O — CID 171630049

IUPAC13-bromo-5-(difluoromethyl)-8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaene
SMILESCOc1ccc(Cn2nc(C(F)F)c3c2-c2cc(Br)ncc2NC(c2c(F)cccc2F)=N3)cc1
InChIInChI=1S/C24H16BrF4N5O/c1-35-13-7-5-12(6-8-13)11-34-22-14-9-18(25)30-10-17(14)31-24(19-15(26)3-2-4-16(19)27)32-20(22)21(33-34)23(28)29/h2-10,23H,11H2,1H3,(H,31,32)
InChIKeyPVFBGJKYSKVELM-UHFFFAOYSA-N
MW546.32 g/mol
LogP6.48
Rot. Bonds5

About 13-bromo-5-(difluoromethyl)-8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaene

13-bromo-5-(difluoromethyl)-8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaene (PubChem CID 171630049) has the molecular formula C24H16BrF4N5O and a molecular weight of 546.32 g/mol. Its IUPAC name is 13-bromo-5-(difluoromethyl)-8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaene.

Molecular Properties

Compound Name13-bromo-5-(difluoromethyl)-8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaene
PubChem CID171630049
Molecular FormulaC24H16BrF4N5O
Molecular Weight546.32 g/mol
Exact Mass545.05
IUPAC Name13-bromo-5-(difluoromethyl)-8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaene
SMILESCOc1ccc(Cn2nc(C(F)F)c3c2-c2cc(Br)ncc2NC(c2c(F)cccc2F)=N3)cc1
InChIInChI=1S/C24H16BrF4N5O/c1-35-13-7-5-12(6-8-13)11-34-22-14-9-18(25)30-10-17(14)31-24(19-15(26)3-2-4-16(19)27)32-20(22)21(33-34)23(28)29/h2-10,23H,11H2,1H3,(H,31,32)
InChIKeyPVFBGJKYSKVELM-UHFFFAOYSA-N
XLogP6.48
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.32
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
CID 71086613
US9765058, Example 2-2-11
CID 86580899
2-[(4-methoxyphenyl)methyl]-N'-phenylpyrazolo[3,4-c]pyridine-5-carboximidamide
CID 164610432
2-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide
CID 164611935
1-[(4-methoxyphenyl)methyl]-3-phenyl-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide
CID 164619770
1-[(4-methoxyphenyl)methyl]-N'-phenylpyrazolo[3,4-c]pyridine-5-carboximidamide
CID 164622326
1-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-c]pyridine-5-carboximidamide
CID 164623511
1-(5-ethyl-2-pyridinyl)-N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}methanamine
CID 42533225
1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[4-(2-pyrimidinyloxy)benzyl]ethanamine
CID 45194330
N-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-3-pyridin-4-ylpyrazol-5-amine
CID 71846209
N-[(3-bromo-4-methoxyphenyl)methyl]-1-methyl-3-pyridin-4-ylpyrazol-4-amine
CID 75439162
4-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 18545365

Frequently Asked Questions

What is the IUPAC name of 13-bromo-5-(difluoromethyl)-8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaene?
The IUPAC name of 13-bromo-5-(difluoromethyl)-8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaene (CID 171630049) is 13-bromo-5-(difluoromethyl)-8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaene.
What is the SMILES notation for 13-bromo-5-(difluoromethyl)-8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaene?
The canonical SMILES for 13-bromo-5-(difluoromethyl)-8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaene is COc1ccc(Cn2nc(C(F)F)c3c2-c2cc(Br)ncc2NC(c2c(F)cccc2F)=N3)cc1.
What is the InChIKey of 13-bromo-5-(difluoromethyl)-8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaene?
The InChIKey is PVFBGJKYSKVELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrF4N5O/c1-35-13-7-5-12(6-8-13)11-34-22-14-9-18(25)30-10-17(14)31-24(19-15(26)3-2-4-16(19)27)32-20(22)21(33-34)23(28)29/h2-10,23H,11H2,1H3,(H,31,32).
What are the key properties of 13-bromo-5-(difluoromethyl)-8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaene?
13-bromo-5-(difluoromethyl)-8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaene has a molecular weight of 546.32 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-5-(difluoromethyl)-8-(2,6-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaene is sourced from PubChem (CID 171630049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).