1-[5-(aminomethyl)-6-bromo-2-pyridinyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol

C19H15BrF9N3O — CID 87158396

IUPAC1-[5-(aminomethyl)-6-bromo-2-pyridinyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol
SMILESNCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2O)nc1Br
InChIInChI=1S/C19H15BrF9N3O/c20-14-9(8-30)1-2-13(31-14)32-4-3-16(15(32)33,19(27,28)29)10-5-11(17(21,22)23)7-12(6-10)18(24,25)26/h1-2,5-7,15,33H,3-4,8,30H2
InChIKeyMKEAGTVFOVLVHU-UHFFFAOYSA-N
MW552.24 g/mol
LogP5.37
Rot. Bonds3

About 1-[5-(aminomethyl)-6-bromo-2-pyridinyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol

1-[5-(aminomethyl)-6-bromo-2-pyridinyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol (PubChem CID 87158396) has the molecular formula C19H15BrF9N3O and a molecular weight of 552.24 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-6-bromo-2-pyridinyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol.

Molecular Properties

Compound Name1-[5-(aminomethyl)-6-bromo-2-pyridinyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol
PubChem CID87158396
Molecular FormulaC19H15BrF9N3O
Molecular Weight552.24 g/mol
Exact Mass551.03
IUPAC Name1-[5-(aminomethyl)-6-bromo-2-pyridinyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol
SMILESNCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2O)nc1Br
InChIInChI=1S/C19H15BrF9N3O/c20-14-9(8-30)1-2-13(31-14)32-4-3-16(15(32)33,19(27,28)29)10-5-11(17(21,22)23)7-12(6-10)18(24,25)26/h1-2,5-7,15,33H,3-4,8,30H2
InChIKeyMKEAGTVFOVLVHU-UHFFFAOYSA-N
XLogP5.37
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.24
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[5-(aminomethyl)-6-bromo-2-pyridinyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol?
The IUPAC name of 1-[5-(aminomethyl)-6-bromo-2-pyridinyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol (CID 87158396) is 1-[5-(aminomethyl)-6-bromo-2-pyridinyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol.
What is the SMILES notation for 1-[5-(aminomethyl)-6-bromo-2-pyridinyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol?
The canonical SMILES for 1-[5-(aminomethyl)-6-bromo-2-pyridinyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol is NCc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2O)nc1Br.
What is the InChIKey of 1-[5-(aminomethyl)-6-bromo-2-pyridinyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol?
The InChIKey is MKEAGTVFOVLVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF9N3O/c20-14-9(8-30)1-2-13(31-14)32-4-3-16(15(32)33,19(27,28)29)10-5-11(17(21,22)23)7-12(6-10)18(24,25)26/h1-2,5-7,15,33H,3-4,8,30H2.
What are the key properties of 1-[5-(aminomethyl)-6-bromo-2-pyridinyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol?
1-[5-(aminomethyl)-6-bromo-2-pyridinyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol has a molecular weight of 552.24 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-6-bromo-2-pyridinyl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol is sourced from PubChem (CID 87158396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).