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

C38H27Br2F18N7O — CID 161136878

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]methanol
SMILESOCc1ccc(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.C19H14BrF9N2O/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(8-32)1-2-14(30-15)31-4-3-16(9-31,19(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;1-2,5-7,32H,3-4,8-9H2
InChIKeyUMXKHPRSRVTUDR-UHFFFAOYSA-N
MW1099.45 g/mol
LogP13.49
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]methanol

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 (PubChem CID 161136878) has the molecular formula C38H27Br2F18N7O and a molecular weight of 1099.45 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]methanol.

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]methanol
PubChem CID161136878
Molecular FormulaC38H27Br2F18N7O
Molecular Weight1099.45 g/mol
Exact Mass1097.04
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]methanol
SMILESOCc1ccc(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.C19H14BrF9N2O/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(8-32)1-2-14(30-15)31-4-3-16(9-31,19(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;1-2,5-7,32H,3-4,8-9H2
InChIKeyUMXKHPRSRVTUDR-UHFFFAOYSA-N
XLogP13.49
TPSA101.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.45
LogP ≤ 513.49
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]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-{3-[3,5-Bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl}-2-bromopyridin-3-yl)methanol
CID 87159219
[6-[3-[3,5-Bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanamine;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]methanol
CID 89964392
6-[3-[3,5-Bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromopyridine-3-carbaldehyde;[6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol
CID 161992873
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
[6-[3-[3,5-Bis(trifluoromethyl)phenyl]-3-(1,1-difluorobut-3-enyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methanol
CID 164097072

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]methanol?
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]methanol (CID 161136878) 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]methanol.
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]methanol?
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]methanol is OCc1ccc(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]methanol?
The InChIKey is UMXKHPRSRVTUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF9N5.C19H14BrF9N2O/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(8-32)1-2-14(30-15)31-4-3-16(9-31,19(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;1-2,5-7,32H,3-4,8-9H2.
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]methanol?
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 has a molecular weight of 1099.45 g/mol, XLogP of 13.49, 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]methanol is sourced from PubChem (CID 161136878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).