methyl N-[[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]methyl]carbamate

C20H22BrF3N6O3 — CID 155352977

IUPACmethyl N-[[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]methyl]carbamate
SMILESCOC(=O)NCC1CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)Nc1ccnc(Br)c1F)C3
InChIInChI=1S/C20H22BrF3N6O3/c1-33-19(32)26-8-11-2-5-20(23,24)16-12-10-29(7-4-13(12)28-30(16)9-11)18(31)27-14-3-6-25-17(21)15(14)22/h3,6,11H,2,4-5,7-10H2,1H3,(H,26,32)(H,25,27,31)
InChIKeyPUSKQDWTKHPDOC-UHFFFAOYSA-N
MW531.33 g/mol
LogP3.63
Rot. Bonds3

About methyl N-[[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]methyl]carbamate

methyl N-[[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]methyl]carbamate (PubChem CID 155352977) has the molecular formula C20H22BrF3N6O3 and a molecular weight of 531.33 g/mol. Its IUPAC name is methyl N-[[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]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[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]methyl]carbamate
PubChem CID155352977
Molecular FormulaC20H22BrF3N6O3
Molecular Weight531.33 g/mol
Exact Mass530.09
IUPAC Namemethyl N-[[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]methyl]carbamate
SMILESCOC(=O)NCC1CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)Nc1ccnc(Br)c1F)C3
InChIInChI=1S/C20H22BrF3N6O3/c1-33-19(32)26-8-11-2-5-20(23,24)16-12-10-29(7-4-13(12)28-30(16)9-11)18(31)27-14-3-6-25-17(21)15(14)22/h3,6,11H,2,4-5,7-10H2,1H3,(H,26,32)(H,25,27,31)
InChIKeyPUSKQDWTKHPDOC-UHFFFAOYSA-N
XLogP3.63
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.33
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[[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]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[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]methyl]carbamate?
The IUPAC name of methyl N-[[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]methyl]carbamate (CID 155352977) is methyl N-[[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]methyl]carbamate.
What is the SMILES notation for methyl N-[[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]methyl]carbamate?
The canonical SMILES for methyl N-[[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]methyl]carbamate is COC(=O)NCC1CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)Nc1ccnc(Br)c1F)C3.
What is the InChIKey of methyl N-[[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]methyl]carbamate?
The InChIKey is PUSKQDWTKHPDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF3N6O3/c1-33-19(32)26-8-11-2-5-20(23,24)16-12-10-29(7-4-13(12)28-30(16)9-11)18(31)27-14-3-6-25-17(21)15(14)22/h3,6,11H,2,4-5,7-10H2,1H3,(H,26,32)(H,25,27,31).
What are the key properties of methyl N-[[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]methyl]carbamate?
methyl N-[[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]methyl]carbamate has a molecular weight of 531.33 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[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]methyl]carbamate is sourced from PubChem (CID 155352977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).