3-(azidomethyl)-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine

C38H28Br2F18N8 — CID 162232438

IUPAC3-(azidomethyl)-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine
SMILESNCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1Br.[N-]=[N+]=NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1Br
InChIInChI=1S/C19H13BrF9N5.C19H15BrF9N3/c20-15-10(8-31-33-30)1-2-14(32-15)34-4-3-16(9-34,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26;20-15-10(8-30)1-2-14(31-15)32-4-3-16(9-32,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h1-2,5-7H,3-4,8-9H2;1-2,5-7H,3-4,8-9,30H2
InChIKeyZVPMLEXUBSEWHC-UHFFFAOYSA-N
MW1098.47 g/mol
LogP13.45
Rot. Bonds7

About 3-(azidomethyl)-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine

3-(azidomethyl)-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine (PubChem CID 162232438) has the molecular formula C38H28Br2F18N8 and a molecular weight of 1098.47 g/mol. Its IUPAC name is 3-(azidomethyl)-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine.

Molecular Properties

Compound Name3-(azidomethyl)-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine
PubChem CID162232438
Molecular FormulaC38H28Br2F18N8
Molecular Weight1098.47 g/mol
Exact Mass1096.05
IUPAC Name3-(azidomethyl)-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine
SMILESNCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1Br.[N-]=[N+]=NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1Br
InChIInChI=1S/C19H13BrF9N5.C19H15BrF9N3/c20-15-10(8-31-33-30)1-2-14(32-15)34-4-3-16(9-34,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26;20-15-10(8-30)1-2-14(31-15)32-4-3-16(9-32,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h1-2,5-7H,3-4,8-9H2;1-2,5-7H,3-4,8-9,30H2
InChIKeyZVPMLEXUBSEWHC-UHFFFAOYSA-N
XLogP13.45
TPSA107.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.47
LogP ≤ 513.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-(azidomethyl)-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine with MolForge

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Related Compounds

1-(6-{3-[3,5-Bis-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl}-2-bromopyridin-3-yl)methanamine
CID 87158405
2-{3-[3,5-Bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl}-6-bromopyridine
CID 87158573
3-(Azidomethyl)-6-{3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl}-2-bromopyridine
CID 89968832
N-[[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methyl]methanimine
CID 89970333
3-(6-bromo-2-pyridinyl)-6,6-difluoro-3-azabicyclo[3.1.0]hexane;N-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-1,1-diphenylmethanimine;diphenylmethanimine
CID 160339642
3-(Azidomethyl)-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol
CID 161136878
3-[3,5-Bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidine;2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-6-bromopyridine;2,6-dibromopyridine
CID 161422058
2-[3-[3,5-Bis(trifluoromethyl)phenyl]-3-(1,1-difluoroprop-2-enyl)pyrrolidin-1-yl]-6-bromopyridine
CID 163534256
3-[(Aminodiazenyl)methyl]-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine
CID 162590220
6-bromo-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridin-2-amine;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(2-methylprop-1-enyl)pyridin-2-amine
CID 160779763

Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine?
The IUPAC name of 3-(azidomethyl)-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine (CID 162232438) is 3-(azidomethyl)-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine.
What is the SMILES notation for 3-(azidomethyl)-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine?
The canonical SMILES for 3-(azidomethyl)-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine is NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1Br.[N-]=[N+]=NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1Br.
What is the InChIKey of 3-(azidomethyl)-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine?
The InChIKey is ZVPMLEXUBSEWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF9N5.C19H15BrF9N3/c20-15-10(8-31-33-30)1-2-14(32-15)34-4-3-16(9-34,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26;20-15-10(8-30)1-2-14(31-15)32-4-3-16(9-32,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h1-2,5-7H,3-4,8-9H2;1-2,5-7H,3-4,8-9,30H2.
What are the key properties of 3-(azidomethyl)-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine?
3-(azidomethyl)-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine has a molecular weight of 1098.47 g/mol, XLogP of 13.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanamine is sourced from PubChem (CID 162232438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).