3-bromo-5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridine;3-bromo-5-methoxypyridine;3,3-difluoropyrrolidine;methane

C23H36Br2F4N4O — CID 157374319

IUPAC3-bromo-5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridine;3-bromo-5-methoxypyridine;3,3-difluoropyrrolidine;methane
SMILESC.C.C.COc1cncc(Br)c1.FC1(F)CCN(Cc2cncc(Br)c2)C1.FC1(F)CCNC1
InChIInChI=1S/C10H11BrF2N2.C6H6BrNO.C4H7F2N.3CH4/c11-9-3-8(4-14-5-9)6-15-2-1-10(12,13)7-15;1-9-6-2-5(7)3-8-4-6;5-4(6)1-2-7-3-4;;;/h3-5H,1-2,6-7H2;2-4H,1H3;7H,1-3H2;3*1H4
InChIKeyBKDHQMVBGBGSQT-UHFFFAOYSA-N
MW620.37 g/mol
LogP7.06
Rot. Bonds3

About 3-bromo-5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridine;3-bromo-5-methoxypyridine;3,3-difluoropyrrolidine;methane

3-bromo-5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridine;3-bromo-5-methoxypyridine;3,3-difluoropyrrolidine;methane (PubChem CID 157374319) has the molecular formula C23H36Br2F4N4O and a molecular weight of 620.37 g/mol. Its IUPAC name is 3-bromo-5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridine;3-bromo-5-methoxypyridine;3,3-difluoropyrrolidine;methane.

Molecular Properties

Compound Name3-bromo-5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridine;3-bromo-5-methoxypyridine;3,3-difluoropyrrolidine;methane
PubChem CID157374319
Molecular FormulaC23H36Br2F4N4O
Molecular Weight620.37 g/mol
Exact Mass618.12
IUPAC Name3-bromo-5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridine;3-bromo-5-methoxypyridine;3,3-difluoropyrrolidine;methane
SMILESC.C.C.COc1cncc(Br)c1.FC1(F)CCN(Cc2cncc(Br)c2)C1.FC1(F)CCNC1
InChIInChI=1S/C10H11BrF2N2.C6H6BrNO.C4H7F2N.3CH4/c11-9-3-8(4-14-5-9)6-15-2-1-10(12,13)7-15;1-9-6-2-5(7)3-8-4-6;5-4(6)1-2-7-3-4;;;/h3-5H,1-2,6-7H2;2-4H,1H3;7H,1-3H2;3*1H4
InChIKeyBKDHQMVBGBGSQT-UHFFFAOYSA-N
XLogP7.06
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.37
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridine;3-bromo-5-methoxypyridine;3,3-difluoropyrrolidine;methane?
The IUPAC name of 3-bromo-5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridine;3-bromo-5-methoxypyridine;3,3-difluoropyrrolidine;methane (CID 157374319) is 3-bromo-5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridine;3-bromo-5-methoxypyridine;3,3-difluoropyrrolidine;methane.
What is the SMILES notation for 3-bromo-5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridine;3-bromo-5-methoxypyridine;3,3-difluoropyrrolidine;methane?
The canonical SMILES for 3-bromo-5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridine;3-bromo-5-methoxypyridine;3,3-difluoropyrrolidine;methane is C.C.C.COc1cncc(Br)c1.FC1(F)CCN(Cc2cncc(Br)c2)C1.FC1(F)CCNC1.
What is the InChIKey of 3-bromo-5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridine;3-bromo-5-methoxypyridine;3,3-difluoropyrrolidine;methane?
The InChIKey is BKDHQMVBGBGSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2N2.C6H6BrNO.C4H7F2N.3CH4/c11-9-3-8(4-14-5-9)6-15-2-1-10(12,13)7-15;1-9-6-2-5(7)3-8-4-6;5-4(6)1-2-7-3-4;;;/h3-5H,1-2,6-7H2;2-4H,1H3;7H,1-3H2;3*1H4.
What are the key properties of 3-bromo-5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridine;3-bromo-5-methoxypyridine;3,3-difluoropyrrolidine;methane?
3-bromo-5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridine;3-bromo-5-methoxypyridine;3,3-difluoropyrrolidine;methane has a molecular weight of 620.37 g/mol, XLogP of 7.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridine;3-bromo-5-methoxypyridine;3,3-difluoropyrrolidine;methane is sourced from PubChem (CID 157374319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).